Crystallography Open Database

Information card for entry 1501730

Preview

Coordinates	1501730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H17 B5 N2 O10
Calculated formula	C5 H17 B5 N2 O10
Title of publication	Charge density analysis of a pentaborate ion in an ammonium borate: toward the understanding of topological features in borate minerals.
Authors of publication	Hathwar, Venkatesha R.; Paul, Avijit Kumar; Natarajan, Srinivasan; Row, Tayur N Guru
Journal of publication	The journal of physical chemistry. A
Year of publication	2011
Journal volume	115
Journal issue	45
Pages of publication	12818 - 12825
a	9.5031 ± 0.0004 Å
b	14.1216 ± 0.0007 Å
c	10.4957 ± 0.0005 Å
α	90°
β	90.586 ± 0.003°
γ	90°
Cell volume	1408.44 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.024
Residual factor for significantly intense reflections	0.019
Weighted residual factors for all reflections included in the refinement	0.043
RFsqd	0.022
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1501730.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501730.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501730.cif
35079	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501730 via cif-deposit CGI script.	1501730.cif