Crystallography Open Database

Information card for entry 4024095

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Structure parameters

Formula	C112 H120 N4 O16 S2
Calculated formula	C100 H92 N4 O16 S2
SMILES	s1c2ccc1=C(c1[nH]c(cc1)C(=C(C(=O)OCC)C(=O)OCC)c1cc(ccc1)C(=C(C(=O)OCC)C(=O)OCC)c1[nH]c(cc1)C(=c1sc(cc1)=C(c1[nH]c(cc1)C(=C(C(=O)OCC)C(=O)OCC)c1cc(ccc1)C(=C(C(=O)OCC)C(=O)OCC)c1[nH]c(cc1)C=2c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Core-Modified, meso-Alkylidenyl Porphyrins and Their Expanded Analogues: A New Family of Nonplanar Porphyrinoids
Authors of publication	Seung-Doo Jeong; Seong-Jin Hong; Kee Jong Park; Sihyun Ham; Jonathan L. Sessler; Vincent Lynch; Chang-Hee Lee
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	6232 - 6240
a	13.3598 ± 0.0003 Å
b	18.5652 ± 0.0004 Å
c	23.1445 ± 0.0006 Å
α	71.668 ± 0.001°
β	84.352 ± 0.001°
γ	77.554 ± 0.001°
Cell volume	5318.2 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1714
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for significantly intense reflections	0.1661
Weighted residual factors for all reflections included in the refinement	0.1831
Goodness-of-fit parameter for all reflections included in the refinement	1.202
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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