Crystallography Open Database

Information card for entry 4132439

Preview

Coordinates	4132439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C200 H250 F36 N42 O10 P6 Pd8 S4
Calculated formula	C200 H248 F36 N42 O10 P6 Pd8 S4
Title of publication	Self-Assembled Pd(II) Barrels as Containers for Transient Merocyanine Form and Reverse Thermochromism of Spiropyran.
Authors of publication	Howlader, Prodip; Mondal, Bijnaneswar; Purba, Prioti Choudhury; Zangrando, Ennio; Mukherjee, Partha Sarathi
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	25
Pages of publication	7952 - 7960
a	22.184 ± 0.004 Å
b	23.316 ± 0.005 Å
c	24.414 ± 0.005 Å
α	107.21 ± 0.03°
β	103.15 ± 0.03°
γ	91.64 ± 0.03°
Cell volume	11684 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1741
Weighted residual factors for all reflections included in the refinement	0.1817
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.7 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
242423 (current)	2019-11-26	cif/ Adding structures of 4132439 via cif-deposit CGI script.	4132439.cif