Crystallography Open Database

Information card for entry 4127261

Preview

Coordinates	4127261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C152 H224 F72 N52 O28 P12 Pd8 S4
Calculated formula	C152 H224 F72 N52 O28 P12 Pd8 S4
SMILES	[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[n]12ccn(c2)c2cc3n4cc[n](c4)[Pd]4([n]5ccn(c6cc7cc(c6)c6cc8n9cc[n](c9)[Pd]9([n]%10ccn(c%11cc%12cc(c%11)c%11cc(n%13cc[n](c%13)[Pd]%13([n]%14ccn(c%15cc(cc(c%15)c%15cc(n%16cc[n](c%16)[Pd]%16([n]%17ccn(c%18cc(cc(c%18)c(c3)c2)n2c[n](cc2)[Pd]2([n]3ccn(c3)c(c8)c6)[N](C)(C)CC[N]2(C)C)c%17)[N](CC[N]%16(C)C)(C)C)cc(n2c[n](cc2)[Pd]2([n]3cn%12cc3)[N](C)(C)CC[N]2(C)C)c%15)n2c[n]([Pd]31[N](C)(C)CC[N]3(C)C)cc2)c%14)[N](CC[N]%13(C)C)(C)C)cc(n1c[n](cc1)[Pd]1([n]2cn7cc2)[N](C)(C)CC[N]1(C)C)c%11)c%10)[N](CC[N]9(C)C)(C)C)c5)[N](CC[N]4(C)C)(C)C.O.O.O.[P](F)(F)(F)(F)(F)[F-].S(=O)(C)C.N(=O)(=O)[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-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.O.O.O.O.O.O.O.O.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CS(C)=O.CS(C)=O.CS(C)=O.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	Unusual Behaviour of Donor-Acceptor Stenhouse Adducts (DASA) in Confined Space of a Water Soluble PdII8 Molecular Vessel.
Authors of publication	Saha, Rupak; Devaraj, Anthonisamy; Bhattacharyya, Soumalya; Das, Soumik; Zangrando, Ennio; Mukherjee, Partha Sarathi
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
a	33.412 ± 0.005 Å
b	33.412 ± 0.005 Å
c	14.63 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	16332 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.1122
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.2217
Weighted residual factors for all reflections included in the refinement	0.2452
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
264242 (current)	2021-04-16	cif/4 Fixing some Z values and formulae	4127261.cif
215143	2019-05-15	cif/ Adding structures of 4127261 via cif-deposit CGI script.	4127261.cif