Crystallography Open Database

Information card for entry 7053790

Preview

Coordinates	7053790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 N S3
Calculated formula	C21 H15 N S3
SMILES	s1cnc(c1c1c(sc2ccccc12)C)c1c(sc2ccccc12)C
Title of publication	Photochromic properties of terarylene derivatives having a π-conjugation unit on central aromatic ring
Authors of publication	Kutsunugi, Yuichiro; Kawai, Shigekazu; Nakashima, Takuya; Kawai, Tsuyoshi
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	6
Pages of publication	1368
a	24.7188 ± 0.0014 Å
b	12.7989 ± 0.0009 Å
c	13.7089 ± 0.0008 Å
α	90°
β	122.714 ± 0.0014°
γ	90°
Cell volume	3649.2 ± 0.4 Å³
Cell temperature	193.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for all reflections included in the refinement	0.0401
Goodness-of-fit parameter for all reflections included in the refinement	0.955
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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