Crystallography Open Database

Information card for entry 8101020

Preview

Coordinates	8101020.cif

Structure parameters

Formula	C22 H15 F6 N7 O12 Re2 S2
Calculated formula	C22 H15 F6 N7 O12 Re2 S2
SMILES	[Re]1([n]2c3[n]([Re]([n]4c3[n]1ccc4)([N]#CC)(C#[O])(C#[O])C#[O])ccc2)([N]#CC)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC
Title of publication	Crystal structure of μ-2,2'-bipyrimidine-bis(acetonitrile)-hexacarbonyl- dirhenium(I) bis(trifluoromethanesulfonate) acetonitrile, (C~18~H~12~N~6~O~6~Re~2~)(CF~3~O~3~S)~2~(C~2~H~3~N)
Authors of publication	Aechter, Bernd; Polborn, Kurt; Beck, Wolfgang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2001
Journal volume	216
Journal issue	3
Pages of publication	409 - 410
a	15.267 ± 0.002 Å
b	12.554 ± 0.002 Å
c	19.924 ± 0.003 Å
α	90 ± 0.012°
β	111.876 ± 0.012°
γ	90 ± 0.011°
Cell volume	3543.7 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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 significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0829
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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