Crystallography Open Database

Information card for entry 7220957

7220956 << 7220957 >> 7220958

Preview

Coordinates	7220957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H36 N6
Calculated formula	C38 H36 N6
SMILES	c1(C#N)nc(c(C#N)nc1N(Cc1ccc(cc1)C)Cc1ccc(cc1)C)N(Cc1ccc(cc1)C)Cc1ccc(cc1)C
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	4.832 ± 0.008 Å
b	26.06 ± 0.04 Å
c	12.243 ± 0.015 Å
α	90°
β	91.4 ± 0.08°
γ	90°
Cell volume	1541 ± 4 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	3
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	0.0754
Weighted residual factors for all reflections included in the refinement	0.2182
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	7220957.cif
139837	2015-07-01	cif/ Adding structures of 7220955, 7220956, 7220957, 7220958, 7220959 via cif-deposit CGI script.	7220957.cif