Crystallography Open Database

Information card for entry 1505059

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Structure parameters

Formula	Cl H4 N O
Calculated formula	Cl H4 N O
SMILES	[Cl-].O[NH3+]
Title of publication	Are halide...halide contacts a feature of rock-salts only?
Authors of publication	Nelyubina, Yulia V.; Antipin, Mikhail Yu; Lyssenko, Konstantin A.
Journal of publication	The journal of physical chemistry. A
Year of publication	2007
Journal volume	111
Journal issue	6
Pages of publication	1091 - 1095
a	6.8955 ± 0.0005 Å
b	5.9218 ± 0.0005 Å
c	7.2123 ± 0.0005 Å
α	90°
β	114.141 ± 0.005°
γ	90°
Cell volume	268.75 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.024
Residual factor for significantly intense reflections	0.0176
Weighted residual factors for significantly intense reflections	0.0448
Weighted residual factors for all reflections included in the refinement	0.0489
Goodness-of-fit parameter for all reflections included in the refinement	1
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505059.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505059.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505059.cif
45312	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505059 via cif-deposit CGI script.	1505059.cif