Crystallography Open Database

Information card for entry 7039668

Preview

Coordinates	7039668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H54 B Ir N2 P2
Calculated formula	C28 H54 B Ir N2 P2
SMILES	[IrH2]12[P](CCCN3B2N(c2ccccc32)CCC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C
Title of publication	A long-tethered (P-B-P)-pincer ligand: synthesis, complexation, and application to catalytic dehydrogenation of alkanes.
Authors of publication	Kwan, Enrique Huang; Kawai, Yasushi Jack; Kamakura, Sei; Yamashita, Makoto
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	40
Pages of publication	15931 - 15941
a	33.074 ± 0.011 Å
b	8.348 ± 0.003 Å
c	24.59 ± 0.009 Å
α	90°
β	119.367 ± 0.004°
γ	90°
Cell volume	5917 ± 4 Å³
Cell temperature	93.15 K
Ambient diffraction temperature	93 ± 2 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	0.0588
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.133
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
188205 (current)	2016-11-08	cif/ Updating files of 7039667, 7039668 Original log message: Adding full bibliography for 7039667--7039668.cif.	7039668.cif
183924	2016-06-25	cif/ Adding structures of 7039667, 7039668 via cif-deposit CGI script.	7039668.cif