Crystallography Open Database

Information card for entry 4337096

Preview

Coordinates	4337096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H82 B2 Ir2 N4 Pt S2
Calculated formula	C77 H82 B2 Ir2 N4 Pt S2
SMILES	[Pt]12([S]3[Ir]4567([S]1[Ir]389%10%11[c]1([c]%11([c]8([c]9([c]%101C)C)C)C)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C)=C1N(C=CN1C)CN1C=2N(C=C1)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	π-Back-Bonding Interaction Depending on the Bridging Chain Lengths of Chelated N-Heterocyclic Carbene Platinum Units in Heterometallic Trinuclear Complexes Affecting Their Electrochemical Property.
Authors of publication	Maeda, Yuri; Hashimoto, Hideki; Kinoshita, Isamu; Nishioka, Takanori
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	2
Pages of publication	661 - 663
a	17.302 ± 0.004 Å
b	15.37 ± 0.004 Å
c	26.254 ± 0.007 Å
α	90°
β	105.539 ± 0.0019°
γ	90°
Cell volume	6727 ± 3 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179473 (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 4/33/70.	4337096.cif
106156	2014-03-15	cif/ Adding structures of 4337093, 4337094, 4337095, 4337096, 4337097 via cif-deposit CGI script.	4337096.cif