Crystallography Open Database

Information card for entry 4320441

4320440 << 4320441 >> 4320442

Preview

Coordinates	4320441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H56 Cl N4 O5 P
Calculated formula	C45 H56 Cl N4 O5 P
SMILES	Cl(=O)(=O)(=O)[O-].[P]123(OCCC)(n4c5=CC6=[N]3C(=Cc3n2c(C=C2[N]1=C(C=c4c(c5CC)CC)C(=C2CC)CC)c(c3CC)CC)C(=C6CC)CC)c1ccccc1
Title of publication	Synthesis, Structure, Electrochemistry, and Spectroelectrochemistry of Hypervalent Phosphorus(V) Octaethylporphyrins and Theoretical Analysis of the Nature of the PO Bond in P(OEP)(CH2CH3)(O)
Authors of publication	Kin-ya Akiba; Ryo Nadano; Wataru Satoh; Yohsuke Yamamoto; Shigeru Nagase; Zhongping Ou; Xiaoyu Tan; Karl M. Kadish
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	5553 - 5567
a	21.323 ± 0.004 Å
b	12.523 ± 0.002 Å
c	16.406 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4380.9 ± 1.5 Å³
Cell temperature	298 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4320441.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4320441.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320441.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320441.cif
17349	2011-04-06	../uploads/cif-deposit/cod/cif Adding structures of 4320441 via cif-deposit CGI script.	4320441.cif