Crystallography Open Database

Information card for entry 1506109

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Structure parameters

Formula	C47 H41 N3 O9
Calculated formula	C47 H41 N3 O9
SMILES	o1c2ccc1=C(c1[nH]c(cc1)C(=C(C(=O)OCC)C(=O)OCC)c1nc(ccc1)C(c1[nH]c(cc1)C=2c1ccccc1)=C(C(=O)OCC)C(=O)OCC)c1ccccc1
Title of publication	Porphyrins bearing stable meso-alkylidenyl double bonds. A new family of nonplanar porphyrinoids.
Authors of publication	Sim, Eun-Kyung; Jeong, Seung-Doo; Yoon, Dae-Wi; Hong, Seong-Jin; Kang, Youngjin; Lee, Chang-Hee
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	15
Pages of publication	3355 - 3358
a	12.1293 ± 0.0007 Å
b	13.3588 ± 0.0008 Å
c	13.7337 ± 0.0008 Å
α	68.826 ± 0.001°
β	83.025 ± 0.001°
γ	75.297 ± 0.001°
Cell volume	2006 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1738
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1795
Goodness-of-fit parameter for all reflections included in the refinement	0.911
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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