Crystallography Open Database

Information card for entry 7128125

Preview

Coordinates	7128125.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H23 Cl2 N O P2 Pd
Calculated formula	C31 H23 Cl2 N O P2 Pd
SMILES	[Pd]1([P](c2ccccc2N2[P]1(c1c(cccc1)C2=O)c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl
Title of publication	Novel approach to benzo-fused 1,2-azaphospholene involving a Pd(II)-assisted tandem P-C bond cleavage and P-N bond formation reaction.
Authors of publication	Kunchur, Harish S.; Radhakrishna, Latchupatula; Pandey, Madhusudan K.; Balakrishna, Maravanji S.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	39
Pages of publication	4835 - 4838
a	21.0176 ± 0.0005 Å
b	11.6607 ± 0.0003 Å
c	11.4688 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2810.77 ± 0.11 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0312
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.0657
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
265874 (current)	2021-06-05	cif/ Updating files of 7128125, 7128126, 7128127, 7128128 Original log message: Adding full bibliography for 7128125--7128128.cif.	7128125.cif
263876	2021-04-06	cif/ Adding structures of 7128125, 7128126, 7128127, 7128128 via cif-deposit CGI script.	7128125.cif