Crystallography Open Database

Information card for entry 7247443

Preview

Coordinates	7247443.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Cl4 N2 O2
Calculated formula	C22 H16 Cl4 N2 O2
SMILES	c1(c(c(ccc1)Cl)Cl)O.c1(c(c(ccc1)Cl)Cl)O.c1cc(ccn1)c1ccncc1
Title of publication	Dichlorosubstitution as a steering tool in hydrogen bonded cocrystals: the nature of rigid and flexible coformers in crystal structures
Authors of publication	Dubey, Ritesh; Singh, Sandeep
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	40
Pages of publication	5697 - 5705
a	11.404 ± 0.008 Å
b	12.721 ± 0.008 Å
c	15.241 ± 0.011 Å
α	90°
β	109.811 ± 0.008°
γ	90°
Cell volume	2080 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0433
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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