Crystallography Open Database

Information card for entry 4083668

Preview

Coordinates	4083668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17.5 H38 B11 Bi Cl2 O2
Calculated formula	C17.5 H38 B11 Bi Cl2 O2
SMILES	c12c3C[O]([Bi]2([O](Cc1ccc3)C(C)(C)C)Cl)C(C)(C)C.[BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%141([BH]1%152[BH]235[BH]368[BH]59%11[BH]%12%141[BH]%15235)[CH]47%10%13.C(Cl)Cl
Title of publication	Synthesis and Structural Study of Organoantimony(III) and Organobismuth(III) Triflates and Cations Containing O,C,O-Pincer Type Ligands†
Authors of publication	Dostál, Libor; Novák, Petr; Jambor, Roman; Růžička, Aleš; Císařová, Ivana; Jirásko, Robert; Holeček, Jaroslav
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	11
Pages of publication	2911
a	19.906 Å
b	12.971 Å
c	22.153 Å
α	90°
β	100.13°
γ	90°
Cell volume	5630.75 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
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	0.0633
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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
264242 (current)	2021-04-16	cif/4 Fixing some Z values and formulae	4083668.cif
178725	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/36.	4083668.cif
117705	2014-06-15	cif/ Adding structures of 4083663, 4083664, 4083665, 4083666, 4083667, 4083668 via cif-deposit CGI script.	4083668.cif