Crystallography Open Database

Information card for entry 7710521

Preview

Coordinates	7710521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H52 N4 O P Ru
Calculated formula	C77 H52 N4 O P Ru
SMILES	[Ru]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)([n]4c5C6=c7n2c(=Cc2[n]1c(=C(c1c(cccc1)c1ccc(cc1)c1cc8c9c(ccc(c%10ccc(c%11c6cccc%11)cc%10)c9)ccc8cc1)c1n3c(cc1)C=c4cc5)cc2)cc7)OC
Title of publication	A synthetic tactic to substitute axial ligands in sterically demanding Ru(ii)porphyrinates
Authors of publication	Fontana, Liniquer A.; Rigolin, Vitor H.; Ribeiro, Marcos A.; Barros, Wdeson P.; Megiatto, Jackson D.
Journal of publication	Dalton Transactions
Year of publication	2022
a	9.5776 ± 0.0001 Å
b	26.8909 ± 0.0003 Å
c	22.0304 ± 0.0002 Å
α	90°
β	97.485 ± 0.001°
γ	90°
Cell volume	5625.59 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1062
Residual factor for significantly intense reflections	0.0994
Weighted residual factors for significantly intense reflections	0.2147
Weighted residual factors for all reflections included in the refinement	0.2179
Goodness-of-fit parameter for all reflections included in the refinement	1.204
Diffraction radiation wavelength	0.82665 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288268 (current)	2023-12-12	cif/7/71/05/ Removed the misspelt '_cell_measured_reflns_used' data name since the same information is already provided using proper data names.	7710521.cif
276074	2022-06-17	cif/ Adding structures of 7710521, 7710522 via cif-deposit CGI script.	7710521.cif