Crystallography Open Database

Information card for entry 4346333

Preview

Coordinates	4346333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H27 B2 F8 Fe N25
Calculated formula	C30 H27 B2 F8 Fe N25
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	16.4405 ± 0.0018 Å
b	16.4405 ± 0.0018 Å
c	16.4405 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	4443.7 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	198
Hermann-Mauguin space group symbol	P 21 3
Hall space group symbol	P 2ac 2ab 3
Residual factor for all reflections	0.1001
Residual factor for significantly intense reflections	0.0954
Weighted residual factors for significantly intense reflections	0.2193
Weighted residual factors for all reflections included in the refinement	0.2219
Goodness-of-fit parameter for all reflections included in the refinement	1.175
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.	4346333.cif