Crystallography Open Database

Information card for entry 7217069

Preview

Coordinates	7217069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H55 Cl O2 P2 Pd
Calculated formula	C59 H55 Cl O2 P2 Pd
SMILES	[Pd]12([P](c3c4O[C@]56Oc7c(C[C@@H]6CCC[C@H]5Cc4ccc3)cccc7[P+]([CH]1=[CH]2C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)Cl.c1ccccc1.c1ccccc1
Title of publication	The phosphorescent co-crystals of 1,4-diiodotetrafluorobenzene and bent 3-ring-N-heterocyclic hydrocarbons by C‒I⋯N and C‒I⋯π halogen bonds
Authors of publication	Wang, Hui; Hu, Ruo Xin; Pang, Xue; Gao, Hai Yue; Jin, Wei Jun
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	34
Pages of publication	7942
a	9.7484 ± 0.0007 Å
b	19.9815 ± 0.0015 Å
c	25.907 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	5046.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
180501 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/70.	7217069.cif
121604	2014-08-08	cif/ Updating files of 7217068, 7217069, 7217070 Original log message: Adding full bibliography for 7217068--7217070.cif.	7217069.cif
119607	2014-07-08	cif/ Adding structures of 7217068, 7217069, 7217070 via cif-deposit CGI script.	7217069.cif