Crystallography Open Database

Information card for entry 4346342

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Coordinates	4346342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H68 Co2 N46 O35
Calculated formula	C52 H68 Co2 N46 O35
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	17.9725 ± 0.0017 Å
b	32.179 ± 0.005 Å
c	15.7563 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	9112 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1569
Weighted residual factors for all reflections included in the refinement	0.1631
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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