Crystallography Open Database

Information card for entry 2312013

2312012 << 2312013 >> 2312014

Preview

Coordinates	2312013.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
Duplicate of	2312012
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287519 (current)	2023-11-10	cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46	2312013.cif
246242	2019-12-27	cif/ Adding structures of 2312005, 2312006, 2312007, 2312008, 2312009, 2312010, 2312011, 2312012, 2312013, 2312014, 2312015 via cif-deposit CGI script.	2312013.cif