Crystallography Open Database

Information card for entry 7241178

Preview

Coordinates	7241178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 N4 O3
Calculated formula	C22 H20 N4 O3
Title of publication	Invitation to Submit: The Cambridge Structural Database - A wealth of knowledge gained from a million structures Optimization and comparison of statistical tools for the prediction of multicomponent forms of a molecule: the antiretroviral Nevirapine as a case study
Authors of publication	Nunes Costa, Rogeria; Choquesillo-Lazarte, Duane; Cuffini, Silvia Lucia; Pidcock, Elna; Infantes, Lourdes
Journal of publication	CrystEngComm
Year of publication	2020
a	9.934 ± 0.002 Å
b	8.36 ± 0.002 Å
c	23.571 ± 0.006 Å
α	90°
β	92.977 ± 0.008°
γ	90°
Cell volume	1954.9 ± 0.8 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	299.8 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1339
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
255887 (current)	2020-09-04	cif/ Adding structures of 7241178, 7241179, 7241180 via cif-deposit CGI script.	7241178.cif