Crystallography Open Database

Information card for entry 4028089

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Structure parameters

Formula	C47 H38 N4 O5 Zn
Calculated formula	C47 H38 N4 O5 Zn
SMILES	C12=C(c3ccc4C(=C5C(=O)OC6C(=c7ccc8=C(C(=[N]2[Zn](n78)([N]5=6)(n34)[OH]C)OC1(C(C)C)OC)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Oxazolochlorins. 9.meso-Tetraphenyl-2-oxabacteriochlorins and meso-Tetraphenyl-2,12/13-dioxabacteriochlorins(1)
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	2013
Journal volume	78
Pages of publication	2840 - 2852
a	12.5921 ± 0.0004 Å
b	12.9701 ± 0.0004 Å
c	14.85 ± 0.0005 Å
α	111.992 ± 0.001°
β	96.561 ± 0.001°
γ	97.727 ± 0.001°
Cell volume	2192.37 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0645
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1734
Weighted residual factors for all reflections included in the refinement	0.1748
Goodness-of-fit parameter for all reflections included in the refinement	0.968
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028089.cif
178459	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028089.cif
94140	2014-01-21	cif/ Adding structures of 4028089 via cif-deposit CGI script.	4028089.cif