Crystallography Open Database

Information card for entry 7119085

7119084 << 7119085 >> 7119086

Preview

Coordinates	7119085.cif

Structure parameters

Formula	C122 H74 B2 F48 Pd4
Calculated formula	C122 H74 B2 F48 Pd4
SMILES	C(=C\[CH]1=[CH]2c3ccccc3[CH]3=[CH]4[CH]5=[CH]6[c]78[cH]9[cH]%10[cH](cc7)[Pd]7%11%12%13%10[CH](/C=C/c%10ccccc%10)=[CH]7c7ccccc7[CH]%11=[CH]%12[CH]7=[CH]%10[c]%11%12[Pd]%1456([Pd]51234[cH]([cH]%11%14)[cH]5cc%12)[Pd]89%137%10)/c1ccccc1.FC(F)(F)c1cc(cc([B-](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1)C(F)(F)F.c1ccccc1.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	A mechanistic insight into metal-cluster pi-envelopment: a dual binding mode involving bent and planar ligand-conformers
Authors of publication	Kohei Masai; Katsunori Shirato; Koji Yamamoto; Yuki Kurashige; Tetsuro Murahashi
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6427
a	13.2706 ± 0.0007 Å
b	15.2693 ± 0.0009 Å
c	16.3133 ± 0.0009 Å
α	101.437 ± 0.0012°
β	110.526 ± 0.0011°
γ	102.271 ± 0.0012°
Cell volume	2887.5 ± 0.3 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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 significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.1887
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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
184117 (current)	2016-07-01	cif/ Adding structures of 7119085, 7119086, 7119087 via cif-deposit CGI script.	7119085.cif