Crystallography Open Database

Information card for entry 7243353

Preview

Coordinates	7243353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 Cl N5 O
Calculated formula	C31 H28 Cl N5 O
Title of publication	Cocrystal hydrate of Bandrowski's base and clotrimazole: a prospective ingredient for hair dye formulations
Authors of publication	Dhir, Abhimanew; Rajkumar, Madhu; Desiraju, Gautam R.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	32
Pages of publication	5421 - 5424
a	8.695 ± 0.009 Å
b	11.849 ± 0.013 Å
c	13.515 ± 0.014 Å
α	71.182 ± 0.011°
β	88.994 ± 0.011°
γ	80.25 ± 0.011°
Cell volume	1298 ± 2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2314
Residual factor for significantly intense reflections	0.1016
Weighted residual factors for significantly intense reflections	0.2055
Weighted residual factors for all reflections included in the refinement	0.2649
Goodness-of-fit parameter for all reflections included in the refinement	0.953
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268649 (current)	2021-09-06	cif/ Updating files of 7243353 Original log message: Adding full bibliography for 7243353.cif.	7243353.cif
267979	2021-08-07	cif/ Adding structures of 7243353 via cif-deposit CGI script.	7243353.cif