Crystallography Open Database

Information card for entry 4026928

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Structure parameters

Formula	C40 H33 Cl5 O3
Calculated formula	C40 H33 Cl5 O3
SMILES	c12ccccc1C1(c3ccccc3[C@@]3(c4c([C@]2(C13C)C)cc1c(c4)[C@H]2[C@H]3C(=O)c4ccccc4C(=O)[C@H]3[C@@H]1O2)C)C.C(Cl)(Cl)Cl.ClCCl
Title of publication	Single-wing Extended Tribenzotriquinacenes via Bowl-shaped Dehydrobenzene and Isobenzofuran Tribenzotriquinacene Derivatives
Authors of publication	Wen-Xue Niu; Er-Qun Yang; Zi-Fa Shi; Xiao-Ping Cao; Dietmar Kuck
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1422 - 1434
a	11.98 ± 0.009 Å
b	11.128 ± 0.008 Å
c	12.993 ± 0.01 Å
α	90°
β	100.959 ± 0.008°
γ	90°
Cell volume	1701 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2018
Residual factor for significantly intense reflections	0.1116
Weighted residual factors for significantly intense reflections	0.2812
Weighted residual factors for all reflections included in the refinement	0.3564
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4026928.cif
178448	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 4/02/69.	4026928.cif
80992	2013-04-12	cif/ Adding structures of 4026928 via cif-deposit CGI script.	4026928.cif