Crystallography Open Database

Information card for entry 7241095

Preview

Coordinates	7241095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Cl2 N4 O10
Calculated formula	C22 H18 Cl2 N4 O10
Title of publication	Quantitative analysis of intermolecular interactions in cocrystals and a pair of polymorphous cocrystal hydrates from 1,4-dihydroquinoxaline-2,3-dione and 1H-benzo[d]imidazol-2(3H)-one with 2,5-dihydroxy-1,4-benzoquinones: A combined X-ray structure and theoretical analysis
Authors of publication	Sosa-Rivadeneyra, Martha Virginia; Perumal, Venkatesan; Flores-Manuel, Fermin; Bernès, Sylvain; Höpfl, Herbert; Ceron, Margarita; Thamotharan, Subbiah; Percino, M. Judith
Journal of publication	CrystEngComm
Year of publication	2020
a	27.986 ± 0.003 Å
b	4.615 ± 0.0003 Å
c	24.046 ± 0.002 Å
α	90°
β	132.364 ± 0.005°
γ	90°
Cell volume	2294.7 ± 0.4 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0579
Weighted residual factors for all reflections included in the refinement	0.0627
Goodness-of-fit parameter for all reflections included in the refinement	0.741
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.56083 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
255571 (current)	2020-08-22	cif/ Adding structures of 7241093, 7241094, 7241095, 7241096, 7241097 via cif-deposit CGI script.	7241095.cif