Crystallography Open Database

Information card for entry 4319435

4319434 << 4319435 >> 4319436

Preview

Coordinates	4319435.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H21 Mo N3 O5
Calculated formula	C10 H21 Mo N3 O5
SMILES	[Mo]12(=O)(=O)(=O)[N]3(CC[NH]1CC[NH]2CC3)CCC=C.O.O
Title of publication	N-Monofunctionalized 1,4,7-Triazacyclononane Macrocycles as Building Blocks in Inorganic Crystal Engineering
Authors of publication	Patrick C. McGowan; Thomas J. Podesta; Mark Thornton-Pett
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	1445 - 1453
a	7.5207 ± 0.0002 Å
b	11.2913 ± 0.0002 Å
c	17.2166 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1462.01 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0331
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
179274 (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 4/31/94.	4319435.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319435.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319435.cif
16167	2011-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4319435 via cif-deposit CGI script.	4319435.cif