Crystallography Open Database

Information card for entry 7006435

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Coordinates	7006435.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tetracarbonyl(bis(2-diphenylphosphinoxynaphthalen-1-yl) methane)molybdenum(0) dichloromethane solvate
Formula	C50 H36 Cl2 Mo O6 P2
Calculated formula	C50 H36 Cl2 Mo O6 P2
SMILES	[Mo]1([P](Oc2ccc3ccccc3c2Cc2c3ccccc3ccc2O[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O].C(Cl)Cl
Title of publication	Bis(2-diphenylphosphinoxynaphthalen-1-yl)methane: transition metal chemistry, Suzuki cross-coupling reactions and homogeneous hydrogenation of olefins.
Authors of publication	Punji, Benudhar; Mague, Joel T.; Balakrishna, Maravanji S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	10
Pages of publication	1322 - 1330
a	10.7256 ± 0.0007 Å
b	11.4602 ± 0.0008 Å
c	17.609 ± 0.001 Å
α	77.918 ± 0.001°
β	83.014 ± 0.001°
γ	88.284 ± 0.001°
Cell volume	2100.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0657
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
179768 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/64.	7006435.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006435.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006435.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7006435.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7006435.cif