Crystallography Open Database

Information card for entry 4341398

Preview

Coordinates	4341398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H78 B2 N12 O2 Tm
Calculated formula	C42 H68 B2 N12 Tm
SMILES	[BH]12n3c(c(c(C)[n]3[Tm]34([n]5c(c(c(C)n15)CC)C)([n]1c(c(c(C)n1[BH](n1c(c(c(C)[n]31)CC)C)n1c(c(c(C)[n]41)CC)C)CC)C)[n]1c(c(c(C)n21)CC)C)CC)C
Title of publication	To Bend or Not To Bend: Experimental and Computational Studies of Structural Preference in Ln(Tp(iPr)2)2 (Ln = Sm, Tm).
Authors of publication	Momin, Aurélien; Carter, Lee; Yang, Yi; McDonald, Robert; Essafi Née Labouille, Stéphanie; Nief, François; Del Rosal, Iker; Sella, Andrea; Maron, Laurent; Takats, Josef
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141027132008003
a	11.3322 ± 0.0017 Å
b	21.988 ± 0.003 Å
c	11.0351 ± 0.0017 Å
α	90°
β	104.336 ± 0.002°
γ	90°
Cell volume	2664 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0919
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
179516 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/13.	4341398.cif
126007	2014-10-30	cif/ Adding structures of 4341395, 4341396, 4341397, 4341398 via cif-deposit CGI script.	4341398.cif