Crystallography Open Database

Information card for entry 4080915

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Structure parameters

Formula	C42 H38 B F24 N O Si3
Calculated formula	C42 H38 B F24 N O Si3
SMILES	[Si]1([Si](C)(C)C)([Si](C)(C)C)OC(=[N+](C1)C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Synthesis of Silaoxazolinium Salts Bearing Weakly Coordinating Anions: Structures and Catalytic Activities in the Aldol Reaction
Authors of publication	Chandra Sheker Reddy, Anugu; Chen, Zhang; Hatanaka, Tohru; Minami, Tatsuya; Hatanaka, Yasuo
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	13
Pages of publication	3575
a	9.957 ± 0.004 Å
b	24.184 ± 0.005 Å
c	10.577 ± 0.005 Å
α	90°
β	90.14 ± 0.03°
γ	90°
Cell volume	2546.9 ± 1.7 Å³
Cell temperature	223.2 K
Ambient diffraction temperature	223.2 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	0.1155
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1948
Weighted residual factors for all reflections included in the refinement	0.2143
Goodness-of-fit parameter for all reflections included in the refinement	1.414
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4080915.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4080915.cif
87948	2013-08-27	cif/ Adding structures of 4080913, 4080914, 4080915, 4080916 via cif-deposit CGI script.	4080915.cif