Crystallography Open Database

Information card for entry 4505780

Preview

Coordinates	4505780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Cl4 Hg N6 O
Calculated formula	C18 H14 Cl4 Hg N6 O
Title of publication	Crystal Engineering with Mercuric Chloride
Authors of publication	Batten, Stuart R.; Harris, Alexander R.; Murray, Keith S.; Smith, Jonathan P.
Journal of publication	Crystal Growth & Design
Year of publication	2002
Journal volume	2
Journal issue	2
Pages of publication	87
a	12.7323 ± 0.0002 Å
b	13.9467 ± 0.0002 Å
c	13.6415 ± 0.0002 Å
α	90°
β	112.449 ± 0.001°
γ	90°
Cell volume	2238.8 ± 0.06 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
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	0.0497
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
179593 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/57.	4505780.cif
132090	2015-02-20	cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values '; ? ;' with a single '?'.	4505780.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505780.cif
53915	2012-04-20	cif/ Adding structures of 4505780, 4505781 via cif-deposit CGI script.	4505780.cif