Crystallography Open Database

Information card for entry 7064332

Preview

Coordinates	7064332.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Cl N5 O2 Pd S
Calculated formula	C21 H21 Cl N5 O2 Pd S
Title of publication	Bromoamination of α,β-unsaturated keto alkenes by palladium(ii) metalallocycles: experimental and theoretical approaches
Authors of publication	Nandhini, S.; Dharani, S.; Mugesh, B.; Prabusankar, G.; Mohanapriya, S.; Shankar, R.; Prabhakaran, R.
Journal of publication	New Journal of Chemistry
Year of publication	2026
Journal volume	50
Journal issue	3
Pages of publication	1602 - 1612
a	7.5069 ± 0.0008 Å
b	12.9454 ± 0.0014 Å
c	12.9847 ± 0.0014 Å
α	61.465 ± 0.003°
β	88.838 ± 0.004°
γ	85.449 ± 0.004°
Cell volume	1104.8 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.098
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for significantly intense reflections	0.2998
Weighted residual factors for all reflections included in the refinement	0.3094
Goodness-of-fit parameter for all reflections included in the refinement	1.0377
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
304790 (current)	2026-03-04	cif/ Adding structures of 7064331, 7064332, 7064333 via cif-deposit CGI script.	7064332.cif