Crystallography Open Database

Information card for entry 4132438

Preview

Coordinates	4132438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C198 H239 F24 N40 O3 P4 Pd8 S3
Calculated formula	C198 H239 F24 N40 O3 P4 Pd8 S3
SMILES	[Pd]12([N](C)(CC[N]1(C)C)C)[n]1ccc(c3cc4c5ccc(c6cc7c8cc[n]([Pd]9([N](CC[N]9(C)C)(C)C)[n]9ccc(c%10cc%11cc(c%12cc[n]([Pd]%13([N](CC[N]%13(C)C)(C)C)[n]%13ccc(c%14cc%15c%16ccc(c%17cc(c%18cc[n]([Pd]%19([N](C)(CC[N]%19(C)C)C)[n]%19ccc(c(c6)n7)cc%19)cc%18)nc(c6cc[n]([Pd]7([N](C)(C)CC[N]7(C)C)[n]7ccc(cc7)c7cc(cc(c%18cc[n]2cc%18)n7)c2ccc(c7cc(c%18cc[n]([Pd]%19([N](C)(C)CC[N]%19(C)C)[n]%19ccc(c(c%15)n%14)cc%19)cc%18)nc(c%14cc[n]([Pd]%15([N](CC[N]%15(C)C)(C)C)[n]%15ccc(c%18cc(cc(c%19cc[n]([Pd]%20([N](CC[N]%20(C)C)(C)C)[n]%20ccc(c(c4)n3)cc%20)cc%19)n%18)c3ccc%11cc3)cc%15)cc%14)c7)cc2)cc6)c%17)cc%16)cc%13)cc%12)n%10)cc9)cc8)cc5)cc1.CS(C)=O.CS(C)=O.CS(C)=O.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)([F-])(F)(F)F
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	30.43 ± 0.006 Å
b	31.273 ± 0.006 Å
c	32.258 ± 0.007 Å
α	117.87 ± 0.03°
β	104.25 ± 0.03°
γ	104.17 ± 0.03°
Cell volume	23870 ± 16 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	0.0925
Residual factor for significantly intense reflections	0.0803
Weighted residual factors for significantly intense reflections	0.2426
Weighted residual factors for all reflections included in the refinement	0.2575
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.7 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242422 (current)	2019-11-26	cif/ Adding structures of 4132438 via cif-deposit CGI script.	4132438.cif