Crystallography Open Database

Information card for entry 4510382

Preview

Coordinates	4510382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 Hg N4 O7
Calculated formula	C16 H20 Hg N4 O7
SMILES	[Hg](n1c(=O)cnc2ccccc12)(n1c(=O)cnc2ccccc12)([OH2])[OH2].O.O.O
Title of publication	Improving Hg-Triggered Gelation via Structural Modifications.
Authors of publication	Carter, Kelsey K.; Rycenga, Halley B.; McNeil, Anne J.
Journal of publication	Langmuir : the ACS journal of surfaces and colloids
Year of publication	2014
Journal volume	30
Journal issue	12
Pages of publication	3522 - 3527
a	6.7274 ± 0.0001 Å
b	17.3472 ± 0.0003 Å
c	8.5768 ± 0.0006 Å
α	90°
β	106.968 ± 0.008°
γ	90°
Cell volume	957.35 ± 0.08 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0157
Residual factor for significantly intense reflections	0.0156
Weighted residual factors for significantly intense reflections	0.0368
Weighted residual factors for all reflections included in the refinement	0.0369
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179650 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/03.	4510382.cif
109123	2014-04-08	cif/ Adding structures of 4510382 via cif-deposit CGI script.	4510382.cif