Crystallography Open Database

Information card for entry 7704990

Preview

Coordinates	7704990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H22 Br2 Hg N2 O4
Calculated formula	C32 H22 Br2 Hg N2 O4
SMILES	c1cccc2c(cccc12)OC(=O)c1c[n](ccc1)[Hg](Br)(Br)[n]1cc(C(=O)Oc2cccc3ccccc23)ccc1
Title of publication	Coordination chemistry of mercury(ii) halide complexes: a combined experimental, theoretical and (ICSD & CSD) database study on the relationship between inorganic and organic units.
Authors of publication	Samie, Ali; Salimi, Alireza; Garrison, Jered C.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	34
Pages of publication	11859 - 11877
a	8.0059 ± 0.0002 Å
b	12.7359 ± 0.0003 Å
c	28.1343 ± 0.0008 Å
α	90°
β	92.936 ± 0.002°
γ	90°
Cell volume	2864.87 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0706
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1503
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.148
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
256116 (current)	2020-09-06	cif/ Updating files of 7704983, 7704984, 7704985, 7704986, 7704987, 7704988, 7704989, 7704990, 7704991, 7704992, 7704993 Original log message: Adding full bibliography for 7704983--7704993.cif.	7704990.cif
254738	2020-08-02	cif/ Adding structures of 7704983, 7704984, 7704985, 7704986, 7704987, 7704988, 7704989, 7704990, 7704991, 7704992, 7704993 via cif-deposit CGI script.	7704990.cif