Crystallography Open Database

Information card for entry 7240882

Preview

Coordinates	7240882.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3-bis(2,6-diisopropylphenyl)-1H-imidazol-one
Formula	C27 H36 N2 O
Calculated formula	C27 H36 N2 O
SMILES	O=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Disappearing Disorder
Authors of publication	Dittrich, Birger; Sever, Christoph; Luebben, Jens
Journal of publication	CrystEngComm
Year of publication	2020
a	19.2069 ± 0.001 Å
b	6.5424 ± 0.0003 Å
c	20.5081 ± 0.0012 Å
α	90°
β	109.174 ± 0.003°
γ	90°
Cell volume	2434.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0615
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	1.154
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
254329 (current)	2020-07-16	cif/ Adding structures of 7240869, 7240870, 7240871, 7240872, 7240873, 7240874, 7240875, 7240876, 7240877, 7240878, 7240879, 7240880, 7240881, 7240882 via cif-deposit CGI script.	7240882.cif