Crystallography Open Database

Information card for entry 7125687

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Structure parameters

Formula	C6 H5 N O2 Se
Calculated formula	C6 H5 N O2 Se
Title of publication	In situ formation and solid-state oxidation of a triselenane NSeN-pincer MOF.
Authors of publication	He, Shichao; Allemond, Laynee L.; Dunning, Samuel G.; Reynolds, Joseph E.; Lynch, Vincent M.; Humphrey, Simon M.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	8
Pages of publication	1286 - 1289
a	8.3732 ± 0.0005 Å
b	13.5112 ± 0.0007 Å
c	5.8925 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	666.63 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7125687.cif
247581	2020-02-04	cif/ Updating files of 7125687, 7125688, 7125689 Original log message: Adding full bibliography for 7125687--7125689.cif.	7125687.cif
245547	2019-12-24	cif/ Adding structures of 7125687, 7125688, 7125689 via cif-deposit CGI script.	7125687.cif