Crystallography Open Database

Information card for entry 4322692

Preview

Coordinates	4322692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H45 Cl2 Cu N9 O11 S2
Calculated formula	C29 H37 Cl2 Cu N9 O10.96 S2
Title of publication	Polyamine Macrocycles Incorporating a Phenanthroline Unit: Their Synthesis, Basicity, and Cu(II) Coordination
Authors of publication	Carla Bazzicalupi; Andrea Bencini; Vieri Fusi; Claudia Giorgi; Piero Paoletti; Barbara Valtancoli
Journal of publication	Inorganic Chemistry
Year of publication	1998
Journal volume	37
Pages of publication	941 - 948
a	9.77 ± 0.01 Å
b	12.027 ± 0.005 Å
c	18.006 ± 0.007 Å
α	106.87 ± 0.03°
β	90.22 ± 0.08°
γ	104.48 ± 0.08°
Cell volume	1954 ± 2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2313
Residual factor for significantly intense reflections	0.0971
Weighted residual factors for all reflections	0.2553
Weighted residual factors for significantly intense reflections	0.1832
Goodness-of-fit parameter for all reflections	1.055
Goodness-of-fit parameter for significantly intense reflections	1.252
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179329 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/26.	4322692.cif
131580	2015-02-08	cif/ (antanas@koala.ibt.lt) Replacing typo ".." values with ".".	4322692.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322692.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322692.cif
21578	2011-06-23	../uploads/cif-deposit/cod/cif Adding structures of 4322692 via cif-deposit CGI script.	4322692.cif