Crystallography Open Database

Information card for entry 7219409

7219408 << 7219409 >> 7219410

Preview

Coordinates	7219409.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H34 N8 O4
Calculated formula	C33 H34 N8 O4
SMILES	c1(c(c(ccc1)C)C)N/N=C/1C(=O)N(C(=O)C(=C1C)C#N)CC.c1(c(c(ccc1)C)C)N/N=C\1C(=C(C(=O)N(C1=O)C)C#N)C
Title of publication	A rare case of a dye co-crystal showing better dyeing performance
Authors of publication	Qian, Hui-Fen; Wang, Yin-Ge; Geng, Jiao; Huang, Wei
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	10
Pages of publication	2083
a	7.811 ± 0.002 Å
b	12.55 ± 0.004 Å
c	16.146 ± 0.005 Å
α	94.579 ± 0.005°
β	91.539 ± 0.004°
γ	98.774 ± 0.005°
Cell volume	1558 ± 0.8 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1692
Weighted residual factors for all reflections included in the refinement	0.1986
Goodness-of-fit parameter for all reflections included in the refinement	0.903
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
180525 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/94.	7219409.cif
133180	2015-03-06	cif/ Updating files of 7219407, 7219408, 7219409 Original log message: Adding full bibliography for 7219407--7219409.cif.	7219409.cif
130152	2015-01-28	cif/ Adding structures of 7219407, 7219408, 7219409 via cif-deposit CGI script.	7219409.cif