Crystallography Open Database

Information card for entry 4336516

Preview

Coordinates	4336516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C106 H84 Co2 N4
Calculated formula	C106 H84 Co2 N4
SMILES	[Co]1234567([c]8(C9=c%10[nH]c(=C(c%11nc(=C(c%12[nH]c(C(=c%13nc9cc%13)[c]9%13[cH]%14[Co]%15%16%17%18%199([cH]%14[cH]%15[cH]%13%16)[C]9(=[C]%17([C]%19(=[C]%189c9ccccc9)c9ccccc9)c9ccccc9)c9ccccc9)cc%12)c9ccc(cc9)C(C)(C)C)cc%11)c9ccc(cc9)C(C)(C)C)cc%10)[cH]1[cH]2[cH]3[cH]48)[C]1(=[C]5([C]6(=[C]71c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Synthesis, Spectral, and Structural Studies of Porphyrins Having Sterically Hindered [η5-CpCo(η4-C4Ph4)] Cobalt Sandwich Units at the Meso Positions
Authors of publication	Karunesh Keshav; Dheeraj Kumar; Anil J. Elias
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12351 - 12366
a	16.515 ± 0.009 Å
b	16.806 ± 0.009 Å
c	18.558 ± 0.01 Å
α	84.94 ± 0.011°
β	66.155 ± 0.011°
γ	67.822 ± 0.01°
Cell volume	4350 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1728
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.1858
Weighted residual factors for all reflections included in the refinement	0.2241
Goodness-of-fit parameter for all reflections included in the refinement	0.843
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
179468 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/65.	4336516.cif
102520	2014-02-21	cif/ Adding structures of 4336516 via cif-deposit CGI script.	4336516.cif