Crystallography Open Database

Information card for entry 1515519

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Coordinates	1515519.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	anti-5,5'-(1,2-ethenediylidene)bis-5H- dibenzo(a,d)cycloheptene and m-xylene
Chemical name	anti-5,5'-(1,2-ethenediylidene)bis-5H-dibenzo[a,d]cycloheptene and m-xylene
Formula	C104 H70
Calculated formula	C103.98 H60
SMILES	c1ccc2c(c1)C(=C=C=C1c3ccccc3C=Cc3c1cccc3)c1ccccc1C=C2.Cc1ccc(cc1)C
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	22.054 ± 0.004 Å
b	22.054 ± 0.004 Å
c	13.223 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	5569.7 ± 1.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	2
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1128
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1718
Weighted residual factors for all reflections included in the refinement	0.2087
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515519.cif
111845	2014-04-28	cif/ Adding structures of 1515519, 1515520 via cif-deposit CGI script.	1515519.cif