Crystallography Open Database

Information card for entry 4026925

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Structure parameters

Formula	C30 H26
Calculated formula	C30 H26
SMILES	c1c2ccccc2cc2c1[C@@]1(c3ccccc3C3(c4ccccc4[C@]2(C13C)C)C)C
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	10.927 ± 0.003 Å
b	12.053 ± 0.003 Å
c	16.003 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2107.6 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	2
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4026925.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.	4026925.cif
80989	2013-04-12	cif/ Adding structures of 4026925 via cif-deposit CGI script.	4026925.cif