Crystallography Open Database

Information card for entry 4116157

Preview

Coordinates	4116157.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H65 Al2 N3 O P2 Si2
Calculated formula	C46 H65 Al2 N3 O P2 Si2
SMILES	P1(=[N]([Si](C)(C)C)[Al](OC2=[N]([Al](N(P(=C12)(c1ccccc1)c1ccccc1)[Si](C)(C)C)(C)C)C12CC3CC(C1)CC(C2)C3)(C)C)(c1ccccc1)c1ccccc1
Title of publication	Carbon-Carbon Double Bond Formation Reactions of the Unique Spirocyclic Aluminum Bis(iminophosphorano) Methandiide Complex: Insertion of Heteroallenes into Aluminum-Carbon Bonds
Authors of publication	Kasani Aparna; Robert McDonald; Ronald G. Cavell
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	9314 - 9315
a	10.6208 ± 0.0006 Å
b	18.2546 ± 0.0011 Å
c	24.4927 ± 0.0014 Å
α	90°
β	100.601 ± 0.0011°
γ	90°
Cell volume	4667.6 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
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	0.0595
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
178932 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/61.	4116157.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116157.cif
70736	2013-01-04	cif/ Adding structures of 4116157 via cif-deposit CGI script.	4116157.cif