Crystallography Open Database

Information card for entry 4329635

Preview

Coordinates	4329635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H36 B Cl2 F4 Mo2 N O P2 S
Calculated formula	C41 H36 B Cl2 F4 Mo2 N O P2 S
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Mo]16782345[n]2c([S]7[Mo]34578([cH]8[cH]3[cH]4[cH]5[cH]78)(C#[O])([P]1(c1ccccc1)c1ccccc1)[P]6(c1ccccc1)c1ccccc1)cccc2.C(Cl)Cl.[B](F)(F)(F)[F-]
Title of publication	Reactions of the Tetrafluoroborate Complex [Mo2Cp2(κ2-F2BF2)(μ-PPh2)2(CO)]BF4 with Mono- and Bidentate Ligands Having E-H bonds (E = O, S, Se, N, P)
Authors of publication	Fernanda Cimadevilla; M. Esther García; Daniel García-Vivó; Miguel A. Ruiz; Claudia Graiff; Antonio Tiripicchio
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	7284 - 7295
a	9.2349 ± 0.0006 Å
b	16.7867 ± 0.0011 Å
c	26.6004 ± 0.0017 Å
α	90°
β	94.078 ± 0.001°
γ	90°
Cell volume	4113.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	10
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	0.1306
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.166
Goodness-of-fit parameter for all reflections included in the refinement	0.942
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
179399 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/96.	4329635.cif
78692	2013-04-02	cif/ Adding structures of 4329635 via cif-deposit CGI script.	4329635.cif