Crystallography Open Database

Information card for entry 1506942

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Structure parameters

Formula	C33 H28
Calculated formula	C33 H28
SMILES	c1(cc2cccc3c4ccccc4c(c23)c1c1ccccc1)C(c1ccccc1)C(C)(C)C
Title of publication	Synthesis and structure of a helical diindenophenanthrene with four congested phenyl substituents as a molecular spiral staircase.
Authors of publication	Dai, Weixiang; Petersen, Jeffrey L.; Wang, Kung K.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	23
Pages of publication	4355 - 4357
a	8.8482 ± 0.0005 Å
b	17.6806 ± 0.0011 Å
c	29.5631 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	4624.9 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	2
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1468
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.1506
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	1506942.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.	1506942.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506942.cif
51564	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506942 via cif-deposit CGI script.	1506942.cif