Crystallography Open Database

Information card for entry 7019708

7019707 << 7019708 >> 7019709

Preview

Coordinates	7019708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H37 B Cl F20 O2 P Ti
Calculated formula	C47 H37 B Cl F20 O2 P Ti
SMILES	[Ti]12345678(OC(=O)[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C)([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]8[cH]71)Cl.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Exchange chemistry of tBu(3)P(CO(2))B(C(6)F(5))(2)Cl.
Authors of publication	Neu, Rebecca C.; Ménard, Gabriel; Stephan, Douglas W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	30
Pages of publication	9016 - 9018
a	10.7349 ± 0.0009 Å
b	14.4145 ± 0.0012 Å
c	15.088 ± 0.0011 Å
α	85.942 ± 0.004°
β	88.205 ± 0.004°
γ	81.85 ± 0.005°
Cell volume	2304.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1021
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
179901 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/97.	7019708.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019708.cif
64283	2012-08-12	cif/ Adding structures of 7019706, 7019707, 7019708 via cif-deposit CGI script.	7019708.cif