Crystallography Open Database

Information card for entry 1547996

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Structure parameters

Formula	C62 H77 N4 P4 Si4 Tb
Calculated formula	C62 H77 N4 P4 Si4 Tb
SMILES	C12=P(c3ccccc3)(c3ccccc3)N([Si](C)(C)C)[Tb]32([N]([Si](C)(C)C)=P(c2ccccc2)(c2ccccc2)C=P(c2ccccc2)(c2ccccc2)N3[Si](C)(C)C)[N]([Si](C)(C)C)=P1(c1ccccc1)c1ccccc1
Title of publication	The inverse-trans-influence in tetravalent lanthanide and actinide bis(carbene) complexes
Authors of publication	Matthew Gregson; Erli Lu; David P. Mills; Floriana Tuna; Eric J. L. McInnes; Christoph Hennig; Andreas C. Scheinost; Jonathan McMaster; William Lewis; Alexander J. Blake; Andrew Kerridge; Stephen T. Liddle
Journal of publication	Nature Communications
Year of publication	2017
Journal volume	8
Pages of publication	14137
a	31.7332 ± 0.0011 Å
b	25.7464 ± 0.0004 Å
c	20.982 ± 0.0008 Å
α	90°
β	132.711 ± 0.006°
γ	90°
Cell volume	12596.1 ± 1.4 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 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	0.0271
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.0616
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547996.cif
203110	2017-11-13	cif/ Adding structures of 1547996 via cif-deposit CGI script.	1547996.cif