Crystallography Open Database

Information card for entry 4500011

Preview

Coordinates	4500011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H30 N4 O4
Calculated formula	C38 H30 N4 O4
SMILES	C(=O)(N)N1c2c(C=Cc3ccccc13)cccc2.O=Cc1ccc(C=O)cc1.C(=O)(N)N1c2ccccc2C=Cc2ccccc12
Title of publication	Crystal Engineering of the Composition of Pharmaceutical Phases: Multiple-Component Crystalline Solids Involving Carbamazepine
Authors of publication	Scott G. Fleischman; Srinivasan S. Kuduva; Jennifer A. McMahon; Brian Moulton; Rosa D. Bailey Walsh; Naír Rodríguez-Hornedo; Michael J. Zaworotko
Journal of publication	Crystal Growth & Design
Year of publication	2003
Journal volume	3
Journal issue	6
Pages of publication	909 - 919
a	29.191 ± 0.016 Å
b	4.962 ± 0.003 Å
c	20.316 ± 0.011 Å
α	90°
β	92.105 ± 0.008°
γ	90°
Cell volume	2941 ± 3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.0424
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179531 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/00.	4500011.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500011.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500011.cif
1622	2010-10-16	../uploads/cif-deposit/cod/cif Adding structures of 4500011 via cif-deposit CGI script.	4500011.cif