Crystallography Open Database

Information card for entry 2105818

Preview

Coordinates	2105818.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	BMS-927711-0.5H2SO4 H1.5-1 sesquihydrate CGRP
Formula	C28 H32 F2 N6 O6.5 S0.5
Calculated formula	C28 H32 F2 N6 O6.5 S0.5
Title of publication	Understanding the structure details when drying hydrate crystals of pharmaceuticals ‒ interpretations from diffuse scattering and inter-modulation satellites of a partially dehydrated crystal
Authors of publication	Chan, E. J.; Gao, Q.; Dabros, M.
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	3
Pages of publication	555 - 567
a	10.9169 ± 0.0009 Å
b	33.039 ± 0.003 Å
c	7.9038 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2850.8 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2105818.cif
115931	2014-06-06	cif/ Updating files of 2105818 Original log message: Adding full bibliography for 2105818.cif.	2105818.cif
114537	2014-05-25	cif/ hkl/ Adding structures of 2105818 via cif-deposit CGI script.	2105818.cif