Crystallography Open Database

Information card for entry 7029483

Preview

Coordinates	7029483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H86 Al2 N4 O4
Calculated formula	C60 H86 Al2 N4 O4
SMILES	CC1=CC(C)=[N]([Al]2(N1c1c(cccc1C(C)C)C(C)C)OCO[Al]1([N](=C(C)C=C(C)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)OCO2)c1c(cccc1C(C)C)C(C)C
Title of publication	Mechanistic studies of CO2 reduction to methanol mediated by an N-heterocyclic germylene hydride.
Authors of publication	Tan, Gengwen; Wang, Wenyuan; Blom, Burgert; Driess, Matthias
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	16
Pages of publication	6006 - 6011
a	24.853 ± 0.001 Å
b	15.1491 ± 0.0006 Å
c	14.8791 ± 0.0006 Å
α	90°
β	93.999 ± 0.004°
γ	90°
Cell volume	5588.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180000 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/94.	7029483.cif
108319	2014-03-30	cif/ Adding structures of 7029480, 7029481, 7029482, 7029483 via cif-deposit CGI script.	7029483.cif