Crystallography Open Database

Information card for entry 1505746

Preview

Coordinates	1505746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39.5 H25.5 Mg N9.5 O
Calculated formula	C39.5 H20.5 Mg N9.5 O
Title of publication	Solid-state 25Mg NMR spectroscopic and computational studies of organic compounds. square-pyramidal magnesium(II) ions in aqua(magnesium) phthalocyanine and chlorophyll a.
Authors of publication	Wong, Alan; Ida, Ramsey; Mo, Xin; Gan, Zhehong; Poh, Jennifer; Wu, Gang
Journal of publication	The journal of physical chemistry. A
Year of publication	2006
Journal volume	110
Journal issue	33
Pages of publication	10084 - 10090
a	8.823 ± 0.003 Å
b	13.007 ± 0.005 Å
c	14.424 ± 0.006 Å
α	81.912 ± 0.006°
β	80.385 ± 0.006°
γ	74.07 ± 0.007°
Cell volume	1561.5 ± 1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.2174
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	0.778
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505746.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505746.cif
47695	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505746 via cif-deposit CGI script.	1505746.cif