Crystallography Open Database

Information card for entry 7717298

Preview

Coordinates	7717298.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[(CAAC)BrBe(NCO)]6, 7
Formula	C144 H204 Be6 Br6 N12 O6
Calculated formula	C144 H204 Be6 Br6 N12 O6
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	18.3535 ± 0.0001 Å
b	30.9252 ± 0.0002 Å
c	25.8198 ± 0.0002 Å
α	90°
β	95.178 ± 0.001°
γ	90°
Cell volume	14595.1 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.1497
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7717298.cif
295645	2024-10-26	cif/ Adding structures of 7717294, 7717295, 7717296, 7717297, 7717298, 7717299, 7717300, 7717301 via cif-deposit CGI script.	7717298.cif