Crystallography Open Database

Information card for entry 4340842

Preview

Coordinates	4340842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H33 N4 O3 P
Calculated formula	C44 H33 N4 O3 P
SMILES	c12ccc3C(c4ccc(C)cc4)=c4ccc(=c5ccc(=C(c6ccc(C)cc6)c6ccc(C(c7ccc(C)cc7)=c7ccc1[nH+]7)o6)[nH]5)n4P(=O)(n23)[O-]
Title of publication	Phosphorus Complexes of meso-Triaryl-25-oxasmaragdyrins.
Authors of publication	Kalita, Hemanta; Lee, Way-Zen; Ravikanth, Mangalampalli
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	17
Pages of publication	9431 - 9438
a	8.7643 ± 0.0005 Å
b	11.0201 ± 0.0008 Å
c	20.4623 ± 0.0018 Å
α	79.73 ± 0.005°
β	80.208 ± 0.005°
γ	89.199 ± 0.006°
Cell volume	1916.1 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1024
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.1887
Weighted residual factors for all reflections included in the refinement	0.2071
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
179511 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/08.	4340842.cif
122952	2014-09-06	cif/ Updating files of 4340842 Original log message: Adding full bibliography for 4340842.cif.	4340842.cif
122199	2014-08-19	cif/ Adding structures of 4340842 via cif-deposit CGI script.	4340842.cif