Crystallography Open Database

Information card for entry 4336555

Preview

Coordinates	4336555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H43 Cl3 N7 O Yb
Calculated formula	C28 H43 Cl3 N7 O Yb
SMILES	[Yb]12345(Cl)([n]6c7cccc6C[NH]1[C@@H]1CCCC[C@H]1[NH]2Cc1[n]3c(ccc1)C[NH]4[C@@H]1CCCC[C@H]1[NH]5C7)[OH2].[Cl-].[Cl-].N#CC
Title of publication	Anion and Solvent Induced Chirality Inversion in Macrocyclic Lanthanide Complexes
Authors of publication	Aleksandra Gerus; Katarzyna Ślepokura; Jerzy Lisowski
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12450 - 12460
a	7.969 ± 0.002 Å
b	18.679 ± 0.005 Å
c	20.558 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3060.1 ± 1.3 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.0566
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
179468 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/65.	4336555.cif
102559	2014-02-21	cif/ Adding structures of 4336555 via cif-deposit CGI script.	4336555.cif