Crystallography Open Database

Information card for entry 7216527

Preview

Coordinates	7216527.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 F N2 O3
Calculated formula	C21 H20 F N2 O3
Title of publication	Pharmaceutical co-crystals ‒ are we there yet?
Authors of publication	Blagden, N.; Coles, S. J.; Berry, D. J.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	26
Pages of publication	5753
a	27.4599 ± 0.0012 Å
b	5.6654 ± 0.0002 Å
c	11.4275 ± 0.0005 Å
α	90°
β	92.25 ± 0.002°
γ	90°
Cell volume	1776.42 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1033
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1448
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
180496 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/65.	7216527.cif
119400	2014-07-07	cif/ Updating files of 7216527 Original log message: Adding full bibliography for 7216527.cif.	7216527.cif
116420	2014-06-11	cif/ Adding structures of 7216527 via cif-deposit CGI script.	7216527.cif