Crystallography Open Database

Information card for entry 1505302

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Structure parameters

Formula	C56 H46
Calculated formula	C56 H46
SMILES	CC(c1c2Cc3c(c2c(c2c1ccc1c2c2c(cc1)ccc1c2c(c2ccccc2)c2c4ccccc4Cc2c1C(C)(C)C)c1ccccc1)cccc3)(C)C
Title of publication	Synthesis and structures of diindeno-fused 1,12-diphenylbenzo[c]phenanthrene and 1,14-diphenyl[5]helicene bearing severe helical twists.
Authors of publication	Zhang, Yanzhong; Petersen, Jeffrey L.; Wang, Kung K.
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	6
Pages of publication	1025 - 1028
a	18.5363 ± 0.0013 Å
b	15.7011 ± 0.0011 Å
c	13.4032 ± 0.0009 Å
α	90°
β	93.638 ± 0.001°
γ	90°
Cell volume	3893 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	2
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0803
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.155
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1505302.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505302.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505302.cif
45498	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505302 via cif-deposit CGI script.	1505302.cif