Crystallography Open Database

Information card for entry 4316135

Preview

Coordinates	4316135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H55 N5 Ni O8
Calculated formula	C51 H46 N4 Ni O7
SMILES	[Ni]123Oc4c(cc(c5ccc6C(=O)N(CC(C)C)C(=O)c7c6c5ccc7)cc4)C=[N]2CC(C[N]3=Cc2cc(ccc2O1)c1ccc2c3c(cccc13)C(=O)N(C2=O)CC(C)C)(C)C.O
Title of publication	Metal-Interrupted Perylene Diimide: Toward a New Class of Tunable n-Type Inorganic-Organic Hybrid Semiconductors
Authors of publication	Kate R. Edelman; Bradley J. Holliday
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	6787 - 6789
a	9.67 ± 0.0004 Å
b	14.058 ± 0.0007 Å
c	18.107 ± 0.001 Å
α	107.225 ± 0.002°
β	94.799 ± 0.003°
γ	104.624 ± 0.002°
Cell volume	2241.2 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1727
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.1909
Weighted residual factors for all reflections included in the refinement	0.2209
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179241 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/61.	4316135.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316135.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316135.cif
9325	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4316135 via cif-deposit CGI script.	4316135.cif