Crystallography Open Database

Information card for entry 7220956

7220955 << 7220956 >> 7220957

Preview

Coordinates	7220956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H36 N6
Calculated formula	C38 H36 N6
SMILES	c1(ccc(cc1)C)CN(Cc1ccc(cc1)C)c1nc(c(N(Cc2ccc(cc2)C)Cc2ccc(cc2)C)nc1C#N)C#N
Title of publication	The effects of molecular flexibility and substituents on conformational polymorphism in a series of 2,5-diamino-3,6-dicyanopyrazine dyes with highly flexible groups
Authors of publication	Akune, Yoko; Gontani, Haruyuki; Hirosawa, Risa; Koseki, Atsushi; Matsumoto, Shinya
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	30
Pages of publication	5789
a	23.613 ± 0.005 Å
b	5.9425 ± 0.001 Å
c	22.998 ± 0.005 Å
α	90°
β	102.411 ± 0.008°
γ	90°
Cell volume	3151.7 ± 1.1 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
153099 (current)	2015-08-08	cif/ Updating files of 7220955, 7220956, 7220957, 7220958, 7220959 Original log message: Adding full bibliography for 7220955--7220959.cif.	7220956.cif
139837	2015-07-01	cif/ Adding structures of 7220955, 7220956, 7220957, 7220958, 7220959 via cif-deposit CGI script.	7220956.cif