Crystallography Open Database

Information card for entry 7042749

Preview

Coordinates	7042749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H42 N4 O9 P4
Calculated formula	C56 H42 N4 O9 P4
SMILES	P1(C(=O)c2nc(ccc2)C(=O)P(C(=O)c2nc(C(=O)P(C(=O)c3nc(ccc3)C(=O)P(c3ccccc3)C(=O)c3nc(ccc3)C1=O)c1ccccc1)ccc2)c1ccccc1)c1ccccc1.O(CC)CC
Title of publication	First examples of tri- and tetraphosphametacyclophanes: synthesis and isolation of an unusual hexapalladium complex containing pincer units with Pd—P covalent bonds
Authors of publication	Kashid, Vitthal S.; Radhakrishna, Latchupatula; Balakrishna, Maravanji Shivaramaiah
Journal of publication	Dalton Trans.
Year of publication	2017
a	12.92 ± 0.0003 Å
b	19.0391 ± 0.0008 Å
c	20.9881 ± 0.0006 Å
α	90°
β	97.725 ± 0.002°
γ	90°
Cell volume	5115.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1322
Residual factor for significantly intense reflections	0.0819
Weighted residual factors for significantly intense reflections	0.2069
Weighted residual factors for all reflections included in the refinement	0.2652
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
195681 (current)	2017-04-22	cif/ Adding structures of 7042748, 7042749, 7042750 via cif-deposit CGI script.	7042749.cif