Crystallography Open Database

Information card for entry 4346343

Preview

Coordinates	4346343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H27 N26.5 Ni O6
Calculated formula	C28 H27 N26.5 Ni O6
Title of publication	Independent Control of Optical and Explosive Properties: Pyrazole-Tetrazine Complexes of First Row Transition Metals.
Authors of publication	Myers, Thomas W.; Chavez, David E.; Hanson, Susan K.; Scharff, R. Jason; Scott, Brian L.; Veauthier, Jacqueline M.; Wu, Ruilian
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	16
Pages of publication	8077 - 8086
a	22.004 ± 0.005 Å
b	12.044 ± 0.003 Å
c	32.076 ± 0.008 Å
α	90°
β	101.593 ± 0.003°
γ	90°
Cell volume	8327 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	0.947
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
231731 (current)	2019-11-23	cif/ Adding structures of 4346333, 4346334, 4346335, 4346336, 4346337, 4346338, 4346339, 4346340, 4346341, 4346342, 4346343, 4346344 via cif-deposit CGI script.	4346343.cif