Crystallography Open Database

Information card for entry 4500008

Preview

Coordinates	4500008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N3 O2
Calculated formula	C16 H15 N3 O2
SMILES	O=C(N1c2ccccc2C=Cc2c1cccc2)N.O=CN
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	5.1077 ± 0.0011 Å
b	16.057 ± 0.003 Å
c	17.752 ± 0.004 Å
α	73.711 ± 0.003°
β	89.35 ± 0.003°
γ	88.636 ± 0.003°
Cell volume	1397.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0932
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.1633
Weighted residual factors for all reflections included in the refinement	0.1806
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	4500008.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500008.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500008.cif
1618	2010-10-16	../uploads/cif-deposit/cod/cif Adding structures of 4500008 via cif-deposit CGI script.	4500008.cif