Crystallography Open Database

Information card for entry 4083907

Preview

Coordinates	4083907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55.6667 H44 Cl2 N5 O2 Rh
Calculated formula	C53.3333 H39 Cl N5 O2 Rh
SMILES	c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Rh](Cc1ccc(cc1)N(=O)=O)([n]78)(n56)[n]34)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.ClC(Cl)Cl.CCCCCC
Title of publication	Alkylation of Rhodium Porphyrins Using Ammonium and Quinolinium Salts
Authors of publication	Thompson, Samuel J.; Dong, Guangbin
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	14
Pages of publication	3757
a	18.1346 ± 0.0011 Å
b	34.955 ± 0.002 Å
c	22.1283 ± 0.0011 Å
α	90°
β	101.472 ± 0.003°
γ	90°
Cell volume	13746.8 ± 1.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 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	0.0596
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4083907.cif
178728	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/39.	4083907.cif
121329	2014-08-05	cif/ Updating files of 4083903, 4083904, 4083905, 4083906, 4083907 Original log message: Adding full bibliography for 4083903--4083907.cif.	4083907.cif
119597	2014-07-08	cif/ Adding structures of 4083903, 4083904, 4083905, 4083906, 4083907 via cif-deposit CGI script.	4083907.cif