Crystallography Open Database

Information card for entry 1514718

Preview

Coordinates	1514718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H49.95 Ga Mn N2 O2
Calculated formula	C37 H49.95 Ga Mn N2 O2
SMILES	[O]#C[Mn]12345(C#[O])([H][GaH]65N(C(=CC(=[N]6c5c(cccc5C(C)C)C(C)C)C)C)c5c(cccc5C(C)C)C(C)C)[cH]5[cH]3[c]4([cH]2[cH]15)C
Title of publication	Formation of sub-valent carbenoid ligands by metal-mediated dehydrogenation chemistry: coordination and activation of H2Ga{(NDippCMe)2CH}
Authors of publication	Turner, Joshua; Abdalla, Joseph A. B.; Bates, Joshua I.; Tirfoin, Remi; Kelly, Michael J.; Phillips, Nicholas; Aldridge, Simon
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	11
Pages of publication	4245
a	10.1814 ± 0.0002 Å
b	20.4882 ± 0.0004 Å
c	16.7346 ± 0.0003 Å
α	90°
β	103.158 ± 0.0011°
γ	90°
Cell volume	3399.16 ± 0.11 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1473
Residual factor for significantly intense reflections	0.0732
Weighted residual factors for all reflections	0.2096
Weighted residual factors for significantly intense reflections	0.1459
Weighted residual factors for all reflections included in the refinement	0.2096
Goodness-of-fit parameter for all reflections included in the refinement	1.0437
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514718.cif
110235	2014-04-18	cif/ Adding structures of 1514718, 1514719, 1514720, 1514721, 1514722, 1514723, 1514724, 1514725 via cif-deposit CGI script.	1514718.cif