Crystallography Open Database

Information card for entry 7228539

Preview

Coordinates	7228539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H35 N5 O6
Calculated formula	C38 H35 N5 O6
SMILES	O=C(N)N1c2c(cccc2)C=Cc2c1cccc2.O=C(N)N1c2c(cccc2)C=Cc2c1cccc2.Nc1cc(O)c(C(=O)O)cc1.OC
Title of publication	A Novel Drug-Drug Cocrystal of Carbamazepine with para-Aminosalicylic Acid: Screening, Crystal Structure and Comparative Study of Carbamazepine Cocrystals Formation Thermodynamics
Authors of publication	Drozd, Ksenia V.; Manin, Alex N.; Churakov, Andrei; Perlovich, German L.
Journal of publication	CrystEngComm
Year of publication	2017
a	12.6443 ± 0.0018 Å
b	7.5232 ± 0.0011 Å
c	34.674 ± 0.005 Å
α	90°
β	96.811 ± 0.003°
γ	90°
Cell volume	3275.1 ± 0.8 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 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	0.052
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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