Crystallography Open Database

Information card for entry 4328402

Preview

Coordinates	4328402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H74 B4 F16 N18 Pd4
Calculated formula	C94 H74 B4 F16 N18 Pd4
SMILES	[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1ccc2ccc3ccc[n]4c3c2[n]1[Pd]14n2[n]3c(c(c2C)c2ccc4n(C)c5ccc(cc5c4c2)c2c(n4[n](c2C)[Pd]2([n]5cccc6ccc7ccc[n]2c7c56)[n]2n(c(C)c(c2C)c2ccc5n(C)c6ccc(cc6c5c2)c2c(n1[n]([Pd]13[n]3cccc5c3c3[n]1cccc3cc5)c2C)C)[Pd]14[n]2cccc3ccc4ccc[n]1c4c23)C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Self-Assembly of [M8L4] and [M4L2] Fluorescent Metallomacrocycles with Carbazole-Based Dipyrazole Ligands
Authors of publication	Lin Qin; Liao-Yuan Yao; Shu-Yan Yu
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2443 - 2453
a	21.622 ± 0.002 Å
b	30.812 ± 0.003 Å
c	22.008 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	14662 ± 2 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
179387 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/84.	4328402.cif
77368	2013-03-26	cif/ Adding structures of 4328402 via cif-deposit CGI script.	4328402.cif