Crystallography Open Database

Information card for entry 7717296

Preview

Coordinates	7717296.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[(CAAC)(CAACH)Be(NCS)], 2a
Formula	C41 H63 Be N3 S
Calculated formula	C41 H63 Be N3 S
Title of publication	Synthesis and structures of molecular beryllium Grignard analogues featuring terminal and bridging pseudohalides.
Authors of publication	Czernetzki, Corinna; Arrowsmith, Merle; Jürgensen, Malte; Hagspiel, Stephan; Braunschweig, Holger
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	45
Pages of publication	18296 - 18303
a	9.812 ± 0.0016 Å
b	11.11 ± 0.003 Å
c	18.791 ± 0.003 Å
α	73.825 ± 0.01°
β	83.585 ± 0.009°
γ	78.758 ± 0.016°
Cell volume	1926 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
296603 (current)	2024-12-06	cif/ Updating files of 7717294, 7717295, 7717296, 7717297, 7717298, 7717299, 7717300, 7717301 Original log message: Adding full bibliography for 7717294--7717301.cif.	7717296.cif
295645	2024-10-26	cif/ Adding structures of 7717294, 7717295, 7717296, 7717297, 7717298, 7717299, 7717300, 7717301 via cif-deposit CGI script.	7717296.cif