Crystallography Open Database

Information card for entry 4077503

Preview

Coordinates	4077503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H47 Cl2 Hf N3 P2 Si2
Calculated formula	C38 H47 Cl2 Hf N3 P2 Si2
SMILES	[Hf]12(Cl)(Cl)([N](=P(C2P(=[N]1[Si](C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C)Nc1ccc(cc1)C
Title of publication	Nucleophilic Reactivity of the Multiply Bonded Carbon Center in Group 4−Pincer Bis(iminophosphorano)methanediide Complexes
Authors of publication	Kamalesh Babu, Ruppa P.; McDonald, Robert; Cavell, Ronald G.
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Journal issue	18
Pages of publication	3462
a	22.7155 ± 0.0015 Å
b	14.2639 ± 0.0009 Å
c	12.4956 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4048.7 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
178664 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/75.	4077503.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077503.cif
54597	2012-04-28	cif/ Adding structures of 4077502, 4077503, 4077504 via cif-deposit CGI script.	4077503.cif