Crystallography Open Database

Information card for entry 7042750

Preview

Coordinates	7042750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H26 Cl2 N3 O6 P3
Calculated formula	C40 H26 Cl2 N3 O6 P3
SMILES	P1(C(=O)c2nc(C(=O)P(C(=O)c3nc(C(=O)P(c4ccccc4)C(=O)c4nc(ccc4)C1=O)ccc3)c1ccccc1)ccc2)c1ccccc1.ClCCl
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	8.896 ± 0.0005 Å
b	13.1019 ± 0.0006 Å
c	16.2731 ± 0.0007 Å
α	93.834 ± 0.004°
β	96.273 ± 0.004°
γ	106.767 ± 0.005°
Cell volume	1795.52 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
195681 (current)	2017-04-22	cif/ Adding structures of 7042748, 7042749, 7042750 via cif-deposit CGI script.	7042750.cif