Crystallography Open Database

Information card for entry 7024186

Preview

Coordinates	7024186.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H39 N6 O6 Rh
Calculated formula	C51 H39 N6 O6 Rh
SMILES	[Rh]123([n]4cccc4=C(c4ccc(C(=O)OC)cc4)c4n1ccc4)([n]1cccc1=C(c1ccc(cc1)C(=O)OC)c1n2ccc1)[n]1cccc1=C(c1ccc(C(=O)OC)cc1)c1n3ccc1
Title of publication	Chromophoric dipyrrin complexes capable of binding to TiO2: synthesis, structure and spectroscopy.
Authors of publication	Hall, Jeremy D.; McLean, Tracey M.; Smalley, Serena J.; Waterland, Mark R.; Telfer, Shane G.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	2
Pages of publication	437 - 445
a	14.8323 ± 0.0006 Å
b	9.7313 ± 0.0003 Å
c	28.7614 ± 0.0009 Å
α	90°
β	92.025 ± 0.002°
γ	90°
Cell volume	4148.8 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.1164
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.1628
Weighted residual factors for all reflections included in the refinement	0.2004
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288261 (current)	2023-12-12	cif/7/ Removed the misspelt '__exptl_crystal_density_method' data name since the same information is already provided using proper data names.	7024186.cif
179946	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/41.	7024186.cif
92255	2014-01-12	cif/ Adding structures of 7024185, 7024186, 7024187, 7024188 via cif-deposit CGI script.	7024186.cif