Crystallography Open Database

Information card for entry 4319096

4319095 << 4319096 >> 4319097

Preview

Coordinates	4319096.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetra(4-methoxycarbonylphenyl)tetracyclohexanoporphyrin
Formula	C88 H112 Cl2 N4 O12
Calculated formula	C88 H112 Cl2 N4 O12
SMILES	c12=C(c3[nH+]c(=C(c4c5c(c(C(=c6c7c(c([nH+]6)C(=c(c6c1CCCC6)[nH]2)c1ccc(cc1)C(=O)OC)CCCC7)c1ccc(cc1)C(=O)OC)[nH]4)CCCC5)c1ccc(cc1)C(=O)OC)c1c3CCCC1)c1ccc(cc1)C(=O)OC.[Cl-].O(C(C)(C)C)C.[Cl-].O(C(C)(C)C)C.O(C(C)(C)C)C.O(C(C)(C)C)C
Title of publication	Influence of Nonplanarity and Extended Conjugation on Porphyrin Basicity
Authors of publication	Olga S. Finikova; Andrei V. Cheprakov; Patrick J. Carroll; Sergio Dalosto; Sergei A. Vinogradov
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	6944 - 6946
a	19.5732 ± 0.0004 Å
b	19.5732 ± 0.0004 Å
c	10.8225 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4146.21 ± 0.14 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0699
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for all reflections	0.1526
Weighted residual factors for significantly intense reflections	0.1503
Goodness-of-fit parameter for all reflections	1.168
Goodness-of-fit parameter for significantly intense reflections	1.179
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
179270 (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 4/31/90.	4319096.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4319096.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319096.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319096.cif
15826	2011-03-17	../uploads/cif-deposit/cod/cif Adding structures of 4319096 via cif-deposit CGI script.	4319096.cif