Crystallography Open Database

Information card for entry 4064680

Preview

Coordinates	4064680.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tp*(CO)~2~MoC-BCat
Formula	C24 H26 B2 Mo N6 O4
Calculated formula	C24 H26 B2 Mo N6 O4
SMILES	[Mo]12([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(#CB1Oc2c(O1)cccc2)(C#[O])C#[O]
Title of publication	Borylcarbyne Complexes: [Mo(≡CBR2)(CO)2{HB(pzMe2)3}] (BR2= B(NMe2)2, BO2C6H4; pz = pyrazol-1-yl)
Authors of publication	Hill, Anthony F.; Shang, Rong; Willis, Anthony C.
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	12
Pages of publication	3237
a	14.8466 ± 0.0002 Å
b	10.5615 ± 0.0002 Å
c	16.8143 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2636.52 ± 0.07 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
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	0.0392
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for all reflections	0.0665
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	0.8881
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4064680.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064680.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064680.cif
32999	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064680 via cif-deposit CGI script.	4064680.cif