Crystallography Open Database

Information card for entry 4087603

Preview

Coordinates	4087603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H15 Be I
Calculated formula	C10 H15 Be I
SMILES	I[Be]1234[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Synthesis, Solid-State Structures, and Computational Studies of Half-Sandwich Cp*BeX (X = Cl, Br, I) Compounds
Authors of publication	Naglav, Dominik; Tobey, Briac; Neumann, Anja; Bläser, Dieter; Wölper, Christoph; Schulz, Stephan
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	12
Pages of publication	3072
a	12.3237 ± 0.0004 Å
b	14.3029 ± 0.0004 Å
c	12.8 ± 0.0004 Å
α	90°
β	91.135 ± 0.001°
γ	90°
Cell volume	2255.74 ± 0.12 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0651
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	1.19
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
236868 (current)	2019-11-24	cif/ Adding structures of 4087601, 4087602, 4087603 via cif-deposit CGI script.	4087603.cif