Crystallography Open Database

Information card for entry 2312012

2312011 << 2312012 >> 2312013

Preview

Coordinates	2312012.cif
Original IUCr paper	HTML

Structure parameters

Common name	Betaine, Imidazole and Picric acid
Chemical name	cocrystal between picric acid, imidazole and betaine
Formula	C23 H25 N11 O16
Calculated formula	C23 H25 N11 O16
Title of publication	Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ
Authors of publication	Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.
Journal of publication	Acta Crystallographica Section A Foundations and Advances
Year of publication	2014
Journal volume	70
Journal issue	6
Pages of publication	679
a	33.5939 ± 0.0005 Å
b	7.6658 ± 0.00008 Å
c	25.1324 ± 0.0003 Å
α	90°
β	114.716 ± 0.0017°
γ	90°
Cell volume	5879.28 ± 0.15 Å³
Cell temperature	99.98 ± 0.19 K
Ambient diffraction temperature	99.98 ± 0.19 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.03
Weighted residual factors for all reflections included in the refinement	0.072
RFsqd	0.03
Goodness-of-fit parameter for all reflections included in the refinement	0.874
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246242 (current)	2019-12-27	cif/ Adding structures of 2312005, 2312006, 2312007, 2312008, 2312009, 2312010, 2312011, 2312012, 2312013, 2312014, 2312015 via cif-deposit CGI script.	2312012.cif