Crystallography Open Database

Information card for entry 7059059

Preview

Coordinates	7059059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H2 N5
Calculated formula	C9 H2 N5
Title of publication	An aminotetracyanocyclopentadienide system: light-induced formation of a thermally stable cyclopentadienyl radical
Authors of publication	Nimax, Patrick R.; Zoller, Florian; Blockhaus, Tobias; Küblböck, Teresa; Fattakhova-Rohlfing, Dina; Sünkel, Karlheinz
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	1
Pages of publication	72 - 78
a	3.9752 ± 0.0003 Å
b	26.0148 ± 0.0019 Å
c	6.282 ± 0.0005 Å
α	90°
β	97.357 ± 0.003°
γ	90°
Cell volume	644.3 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.0826
Weighted residual factors for significantly intense reflections	0.2233
Weighted residual factors for all reflections included in the refinement	0.2319
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
257691 (current)	2020-10-06	cif/ Updating files of 7059059, 7059060 Original log message: Adding full bibliography for 7059059--7059060.cif.	7059059.cif
247774	2020-02-04	cif/ Updating files of 7059059, 7059060 Original log message: Adding full bibliography for 7059059--7059060.cif.	7059059.cif
231028	2019-11-19	cif/ Adding structures of 7059059, 7059060 via cif-deposit CGI script.	7059059.cif