Crystallography Open Database

Information card for entry 1557106

Preview

Coordinates	1557106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C123 H119 B4 F16 N17 O9 Pd2
Calculated formula	C96 H56 N8 Pd2
SMILES	c1cc2c3cccc2c[n]1[Pd]12[n]4ccc5c(cccc5c4)C#Cc4cc(ccc4)C#Cc4c[n](ccc4)[Pd]([n]4cc(C#Cc5cc(C#C3)ccc5)ccc4)([n]3ccc4c(cccc4c3)C#Cc3cc(ccc3)C#Cc3c[n]1ccc3)[n]1ccc3c(cccc3c1)C#Cc1cc(ccc1)C#Cc1c[n]2ccc1
Title of publication	Conformational control of Pd2L4 assemblies with unsymmetrical ligands
Authors of publication	Lewis, James E. M.; Tarzia, Andrew; White, Andrew J. P.; Jelfs, Kim E.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	3
Pages of publication	677 - 683
a	23.2193 ± 0.0009 Å
b	15.8896 ± 0.0005 Å
c	38.7298 ± 0.0015 Å
α	90°
β	112.281 ± 0.005°
γ	90°
Cell volume	13222.3 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.106
Residual factor for significantly intense reflections	0.0994
Weighted residual factors for significantly intense reflections	0.2702
Weighted residual factors for all reflections included in the refinement	0.2743
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257420 (current)	2020-10-06	cif/ Updating files of 1557105, 1557106 Original log message: Adding full bibliography for 1557105--1557106.cif.	1557106.cif
247100	2020-01-23	cif/ Adding structures of 1557105, 1557106 via cif-deposit CGI script.	1557106.cif