Crystallography Open Database

Information card for entry 7062746

Preview

Coordinates	7062746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55.5 H52 Cl F3 N4 O4 Pd S
Calculated formula	C55.499 H52 Cl F2.997 N4 O3.997 Pd S0.999
Title of publication	Mono(arylhydrazino)acenaphthenones as a platform for the design of NIR chromophores based on Pd(ii)-BIAN complexes
Authors of publication	Bakaev, I. V.; Romashev, N. F.; Komlyagina, V. I.; Samsonenko, D. G.; Gushchin, A. L.
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	40
Pages of publication	18825 - 18834
a	16.8571 ± 0.0004 Å
b	13.4598 ± 0.0003 Å
c	23.7954 ± 0.0005 Å
α	90°
β	104.394 ± 0.001°
γ	90°
Cell volume	5229.5 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
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	0.0954
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for significantly intense reflections	0.21
Weighted residual factors for all reflections included in the refinement	0.2302
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
287402 (current)	2023-11-06	cif/ Updating files of 7062743, 7062744, 7062745, 7062746 Original log message: Adding full bibliography for 7062743--7062746.cif.	7062746.cif
286460	2023-09-22	cif/ Adding structures of 7062743, 7062744, 7062745, 7062746 via cif-deposit CGI script.	7062746.cif