Crystallography Open Database

Information card for entry 4331728

Preview

Coordinates	4331728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H120 Cr2 O4 Si4
Calculated formula	C53 H120 Cr2 O4 Si4
SMILES	[Cr]12([Cr](O[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)([O]1[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)[O]2[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)O[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C.CCCCC
Title of publication	The Butterfly Dimer [(tBu3SiO)Cr]2(μ-OSitBu3)2and Its Oxidative Cleavage to (tBu3SiO)2Cr(N−NCPh2)2and (tBu3SiO)2CrN(2,6-Ph2-C6H3)
Authors of publication	Sydora, Orson L.; Kuiper, David S.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Dinescu, Adriana; Cundari, Thomas R.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	5
Pages of publication	2008 - 2021
a	24.524 ± 0.005 Å
b	23.142 ± 0.005 Å
c	22.978 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	13041 ± 5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.12
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1432
Weighted residual factors for all reflections included in the refinement	0.1755
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
179420 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/17.	4331728.cif
169888	2015-10-30	cif/4 Fixing Z values and formulae	4331728.cif
97837	2014-01-29	cif/ Adding structures of 4331728 via cif-deposit CGI script.	4331728.cif