Crystallography Open Database

Information card for entry 1550441

Preview

Coordinates	1550441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H15 I N2 O
Calculated formula	C7 H15 I N2 O
Title of publication	Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients
Authors of publication	Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard
Journal of publication	IUCrJ
Year of publication	2019
Journal volume	6
Journal issue	1
Pages of publication	145 - 151
a	13.4725 ± 0.0002 Å
b	9.8551 ± 0.0001 Å
c	32.7259 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4345.11 ± 0.09 Å³
Cell temperature	160 K
Ambient diffraction temperature	160 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for all reflections	0.1128
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.0124
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
213007 (current)	2019-01-12	cif/ Adding structures of 1550440, 1550441, 1550442, 1550443, 1550444, 1550445, 1550446, 1550447, 1550448, 1550449, 1550450, 1550451, 1550452, 1550453, 1550454, 1550455, 1550456, 1550457 via cif-deposit CGI script.	1550441.cif