Crystallography Open Database

Information card for entry 4311764

Preview

Coordinates	4311764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H54 Cl12 N3 O6 Rh3
Calculated formula	C48 H54 Cl12 N3 O6 Rh3
SMILES	c12c3cc(c[n]1[Rh]14567(Oc8c(cc(c[n]8[Rh]89%10%11%12(Oc%13c(cc(c[n]%13[Rh]%13%14%15%16(O2)(O3)[c]2([c]%13([c]%14([c]%15([c]%162C)C)C)C)C)Cl)O8)[c]2([c]9([c]%10([c]%11([c]%122C)C)C)C)C)Cl)O1)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Chiral Recognition and Resolution of the Enantiomers of Supramolecular Triangular Hosts: Synthesis, Circular Dichroism, NMR, and X-ray Molecular Structure of [Li@(R,R,R)-{Cp*Rh(5-chloro-2,3-dioxopyridine)}3][Δ-Trisphat]
Authors of publication	Lamia Mimassi; Carine Guyard-Duhayon; Marie Noelle Rager; Hani Amouri
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	6644 - 6649
a	19.132 ± 0.002 Å
b	19.132 ± 0.002 Å
c	20.4073 ± 0.0017 Å
α	90°
β	90°
γ	120°
Cell volume	6469 ± 1.1 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	6
Space group number	165
Hermann-Mauguin space group symbol	P -3 c 1
Hall space group symbol	-P 3 2"c
Residual factor for all reflections	0.1569
Residual factor for significantly intense reflections	0.063
Weighted residual factors for all reflections	0.1358
Weighted residual factors for significantly intense reflections	0.057
Weighted residual factors for all reflections included in the refinement	0.057
Goodness-of-fit parameter for all reflections included in the refinement	0.8233
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
179156 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/17.	4311764.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311764.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311764.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4311764.cif
3266	2010-11-15	../uploads/cif-deposit/cod/cif Adding structures of 4311764 via cif-deposit CGI script.	4311764.cif