Crystallography Open Database

Information card for entry 7229912

Preview

Coordinates	7229912.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ABN.2DMABN
Formula	C25 H26 N6
Calculated formula	C25 H26 N6
SMILES	N(c1ccc(cc1)C#N)(C)C.Nc1ccc(cc1)C#N.N(c1ccc(cc1)C#N)(C)C
Title of publication	Large volumetric thermal expansion of a novel organic cocrystal over a wide temperature range
Authors of publication	Alimi, Lukman O.; Lama, Prem; Smith, Vincent J.; Barbour, Leonard J.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	5
Pages of publication	631
a	9.765 ± 0.0003 Å
b	25.1863 ± 0.0009 Å
c	18.985 ± 0.0007 Å
α	90°
β	104.254 ± 0.001°
γ	90°
Cell volume	4525.5 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1383
Residual factor for significantly intense reflections	0.0876
Weighted residual factors for significantly intense reflections	0.2192
Weighted residual factors for all reflections included in the refinement	0.2858
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
228957 (current)	2019-11-17	cif/ Updating files of 7229912, 7229913, 7229914, 7229915, 7229916, 7229917, 7229918, 7229919, 7229920, 7229921, 7229922 Original log message: Adding full bibliography for 7229912--7229922.cif.	7229912.cif
204963	2018-01-09	cif/ Adding structures of 7229912, 7229913, 7229914, 7229915, 7229916, 7229917, 7229918, 7229919, 7229920, 7229921, 7229922 via cif-deposit CGI script.	7229912.cif