Crystallography Open Database

Information card for entry 4103676

Preview

Coordinates	4103676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H29 Cl2 N O3
Calculated formula	C25 H29 Cl2 N O3
SMILES	C(c1ccccc1CO)N(Cc1ccccc1CO)Cc1ccccc1CO.C(Cl)Cl
Title of publication	Tripodal Tris-tacn and Tris-dpa Platforms for Assembling Phosphate-Templated Trimetallic Centers
Authors of publication	Rui Cao; Peter Müller; Stephen J. Lippard
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	17366 - 17369
a	10.6831 ± 0.0008 Å
b	11.753 ± 0.0008 Å
c	19.2189 ± 0.0014 Å
α	80.627 ± 0.001°
β	79.368 ± 0.001°
γ	83.438 ± 0.001°
Cell volume	2331.2 ± 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	0.0589
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
178782 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/36.	4103676.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103676.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103676.cif
26709	2011-09-24	../uploads/cif-deposit/cod/cif Adding structures of 4103676 via cif-deposit CGI script.	4103676.cif