Crystallography Open Database

Information card for entry 4508069

Preview

Coordinates	4508069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H72 Cl4 N12 O22 Pd2
Calculated formula	C44 H72 Cl4 N12 O22 Pd2
SMILES	C[N]1(CC[N](C)(C)[Pd]21[n]1ccc(cc1)CN1CCN(CC1)Cc1cc[n](cc1)[Pd]1([N](C)(C)CC[N]1(C)C)[n]1ccc(cc1)CN1CCN(CC1)Cc1cc[n]2cc1)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.O
Title of publication	Toppled Molecular-Domino Sets by Self-Assembly of Self-assembly: The π-Polymers
Authors of publication	Tripathy, Debakanta; Ramkumar, Venkatachalam; Chand, Dillip K.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	8
Pages of publication	3763
a	12.1709 ± 0.0011 Å
b	17.4598 ± 0.0013 Å
c	16.8831 ± 0.0015 Å
α	90°
β	95.199 ± 0.004°
γ	90°
Cell volume	3572.9 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1043
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.2138
Weighted residual factors for all reflections included in the refinement	0.2429
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4508069.cif
87797	2013-08-27	cif/ Adding structures of 4508069 via cif-deposit CGI script.	4508069.cif