Crystallography Open Database

Information card for entry 1513908

Preview

Coordinates	1513908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75.32 H68.31 Cl1.98 N8 Ni2 O0.31
Calculated formula	C75.32 H68.31 Cl1.98 N8 Ni2 O0.312
SMILES	[Ni]123[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc2)c1ccccc1)cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc6)C1=c2n3[Ni]45[n]6c(C=c3cc2)ccc6=Cc2n4c(cc2)C=c2[n]5c1cc2.ClCCCl.O
Title of publication	Silylethynyl substituents as porphyrin protecting groups for solubilization and selectivity control.
Authors of publication	Oda, Kazuma; Akita, Masanari; Hiroto, Satoru; Shinokubo, Hiroshi
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	6
Pages of publication	1818 - 1821
a	11.636 ± 0.002 Å
b	15.963 ± 0.003 Å
c	19.746 ± 0.004 Å
α	102.414 ± 0.002°
β	101.791 ± 0.002°
γ	108.945 ± 0.002°
Cell volume	3235.3 ± 1.1 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1527
Weighted residual factors for all reflections included in the refinement	0.1756
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513908.cif
107872	2014-03-23	cif/ Adding structures of 1513908 via cif-deposit CGI script.	1513908.cif