Crystallography Open Database

Information card for entry 4081847

Preview

Coordinates	4081847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H51 Al B11 Cl11 D12 O2
Calculated formula	C61 H51 Al B11 Cl11 D12 O2
Title of publication	CO2Activation with Bulky Neutral and Cationic Phenoxyalanes
Authors of publication	Wehmschulte, Rudolf J.; Saleh, Mahmoud; Powell, Douglas R.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	22
Pages of publication	6812
a	12.2338 ± 0.0002 Å
b	33.7372 ± 0.0006 Å
c	16.2957 ± 0.0003 Å
α	90°
β	91.596 ± 0.002°
γ	90°
Cell volume	6723.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
288505 (current)	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	4081847.cif
178707	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/18.	4081847.cif
91781	2013-12-13	cif/ Adding structures of 4081847, 4081848 via cif-deposit CGI script.	4081847.cif