Crystallography Open Database

Information card for entry 7056205

Preview

Coordinates	7056205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C97.5 H77.5 Cl4.5 N10 O8
Calculated formula	C97.5 H77.5 Cl4.5 N10 O8
SMILES	[nH]1c2=C3C4=NC(=C5c6[nH]c(cc6)C(=C6N=C(C=C6)C(=c1cc2)c1ccccc1NC(=O)c1cccc(c1)CN(Cc1cccc(C(=O)Nc2c3cccc2)c1)[C@H](C(=O)OC)Cc1ccccc1)c1ccccc1NC(=O)c1cccc(c1)CN(Cc1cccc(C(=O)Nc2c5cccc2)c1)[C@H](C(=O)OC)Cc1ccccc1)C=C4.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Synthesis, Characterisation and Catalytic Use of Iron Porphyrin Amino Ester Conjugates
Authors of publication	Gallo, Emma; Carminati, Daniela; Intrieri, Daniela; Le Gac, Stéphane; Roisnel, Thierry; Boitrel, Bernard; Toma, Lucio; Legnani, Laura
Journal of publication	New J. Chem.
Year of publication	2017
a	12.7372 ± 0.001 Å
b	13.5883 ± 0.0012 Å
c	26.157 ± 0.003 Å
α	82.596 ± 0.003°
β	76.789 ± 0.003°
γ	82.552 ± 0.003°
Cell volume	4347 ± 0.7 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0993
Residual factor for significantly intense reflections	0.0811
Weighted residual factors for significantly intense reflections	0.2286
Weighted residual factors for all reflections included in the refinement	0.249
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation probe	x-ray
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
203412 (current)	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7056205.cif
196819	2017-05-22	cif/ Adding structures of 7056205 via cif-deposit CGI script.	7056205.cif