Crystallography Open Database

Information card for entry 7241179

Preview

Coordinates	7241179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18.5 H17 N4 O2.5
Calculated formula	C18.5 H17 N4 O2.5
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	7.2706 ± 0.0014 Å
b	9.5902 ± 0.0019 Å
c	11.881 ± 0.002 Å
α	96.11 ± 0.03°
β	92.79 ± 0.03°
γ	98.34 ± 0.03°
Cell volume	813.3 ± 0.3 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296 ± 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	0.1332
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1582
Weighted residual factors for all reflections included in the refinement	0.2086
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7241179.cif