Crystallography Open Database

Information card for entry 1515520

Preview

Coordinates	1515520.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	syn-5,5'-(1,2-ethenediylidene)bis-5H-dibenzo[a,d]cycloheptene
Formula	C32 H20
Calculated formula	C32 H20
SMILES	c1ccc2c(c1)C(=C=C=C1c3ccccc3C=Cc3c1cccc3)c1ccccc1C=C2
Title of publication	Vapochromic and semiconducting solids of a bifunctional hydrocarbon
Authors of publication	Xia, Hai; Liu, Danqing; Song, Kesheng; Miao, Qian
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	12
Pages of publication	2402
a	8.0144 ± 0.0005 Å
b	20.9765 ± 0.0011 Å
c	12.7099 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2136.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	2
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1474
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
176729 (current)	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.	1515520.cif
111845	2014-04-28	cif/ Adding structures of 1515519, 1515520 via cif-deposit CGI script.	1515520.cif