Crystallography Open Database

Information card for entry 4027331

Preview

Coordinates	4027331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H41 N5 O2 Zn
Calculated formula	C52 H41 N5 O2 Zn
SMILES	c12ccc3=C(c4ccccc4)c4ccc5C(=C6[N]7=C(C(c8ccccc8)=c8ccc(=C1c1ccccc1)n8[Zn]7([n]23)(n45)[n]1ccccc1)C(C(C)C)(O6)OC)c1ccccc1
Title of publication	meso-Aryl-3-alkyl-2-oxachlorins
Authors of publication	Junichi Ogikubo; Eileen Meehan; James T. Engle; Christopher J. Ziegler; Christian Brückner
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6199 - 6207
a	13.2442 ± 0.0013 Å
b	18.707 ± 0.0019 Å
c	17.9647 ± 0.0018 Å
α	90°
β	91.793 ± 0.001°
γ	90°
Cell volume	4448.7 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1079
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1679
Goodness-of-fit parameter for all reflections included in the refinement	0.912
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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