Crystallography Open Database

Information card for entry 2107459

Preview

Coordinates	2107459.cif
Original IUCr paper	HTML

Structure parameters

Formula	C15 H16 N2 O3
Calculated formula	C15 H16 N2 O3
Title of publication	Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine
Authors of publication	Sovago, Ioana; Gutmann, Matthias J.; Senn, Hans Martin; Thomas, Lynne H.; Wilson, Chick C.; Farrugia, Louis J.
Journal of publication	Acta Crystallographica Section B
Year of publication	2016
Journal volume	72
Journal issue	1
Pages of publication	39 - 50
a	19.705 ± 0.008 Å
b	4.847 ± 0.002 Å
c	28.891 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	2759.4 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	64
Hermann-Mauguin space group symbol	C m c e
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0738
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176610 (current)	2016-02-17	cif/ Updating files of 2107456, 2107457, 2107458, 2107459, 2107460 Original log message: Adding full bibliography for 2107456--2107460.cif.	2107459.cif
176559	2016-02-17	cif/ Updating files of 2107456, 2107457, 2107458, 2107459, 2107460 Original log message: Adding full bibliography for 2107456--2107460.cif.	2107459.cif
174997	2016-01-25	cif/ hkl/ Adding structures of 2107456, 2107457, 2107458, 2107459, 2107460 via cif-deposit CGI script.	2107459.cif