Crystallography Open Database

Information card for entry 7108513

Preview

Coordinates	7108513.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HB028b
Formula	C54 H52 N4 O Ti
Calculated formula	C54 H52 N4 O Ti
SMILES	C1(=c2ccc3=C(c4ccc5c6ccc7C(=c8ccc1[n]8[Ti]189%10([c]%11([c]1([c]8([c]9([c]%10%11C)C)C)C)C)(n23)(n45)n67)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1ccc(cc1)OC
Title of publication	Synthesis of lithium corrole and its use as a reagent for the preparation of cyclopentadienyl zirconium and titanium corrole complexes
Authors of publication	John Arnold; Heather Buckley; Penelope J. Brothers; Daniel Gryko
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	10766
a	10.8502 ± 0.001 Å
b	14.0504 ± 0.0013 Å
c	14.6264 ± 0.0013 Å
α	96.477 ± 0.004°
β	93.78 ± 0.004°
γ	104.095 ± 0.004°
Cell volume	2138.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180189 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/85.	7108513.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7108513.cif
67979	2012-10-10	cif/ Adding structures of 7108511, 7108512, 7108513 via cif-deposit CGI script.	7108513.cif