Crystallography Open Database

Information card for entry 1517951

Preview

Coordinates	1517951.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C252 H276 Co4 F36 N48 P6
Calculated formula	C252 H276 Co4 F36 N48 P6
SMILES	[Co]12345[n]6nn(CC78CC9CC(C7)CC(C8)C9)cc6c6[n]1cc(cc6)c1ccc(cc1)c1ccc6[n]([Co]789([n]%10nn(cc6%10)CC6%10CC%11CC(C6)CC(C%10)C%11)[n]6nn(CC%10%11CC%12CC(C%10)CC(C%11)C%12)cc6c6[n]7cc(cc6)c6ccc(cc6)c6c[n]7[Co]%10%11([n]%12nn(cc%12c7cc6)CC67CC%12CC(C6)CC(C7)C%12)([n]6nn(cc6c6[n]%10cc(c7ccc(c%10ccc([n]4c%10)c4[n]2nn(CC2%10CC%12CC(C2)CC(C%10)C%12)c4)cc7)cc6)CC24CC6CC(C2)CC(C4)C6)[n]2nn(CC46CC7CC(C4)CC(C6)C7)cc2c2[n]%11cc(cc2)c2ccc(cc2)c2c[n]4[Co]67([n]%10nn(cc%10c%10[n]6cc(c6ccc(c%11ccc([n]5c%11)c5[n]3nn(CC3%11CC%12CC(C3)CC(C%11)C%12)c5)cc6)cc%10)CC35CC6CC(C3)CC(C5)C6)([n]3nn(CC56CC%10CC(C5)CC(C6)C%10)cc3c3[n]7cc(cc3)c3ccc(cc3)c3c[n]9c(cc3)c3[n]8nn(c3)CC35CC6CC(C3)CC(C5)C6)[n]3nn(cc3c4cc2)CC23CC4CC(C2)CC(C3)C4)c1.[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-]
Title of publication	Non-equilibrium cobalt(iii) “click” capsules
Authors of publication	Symmers, P. R.; Burke, M. J.; August, D. P.; Thomson, P. I. T.; Nichol, G. S.; Warren, M. R.; Campbell, C. J.; Lusby, P. J.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	1
Pages of publication	756
a	30.5162 ± 0.0006 Å
b	30.5162 ± 0.0006 Å
c	71.022 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	57278 ± 2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3
Hall space group symbol	-R 3
Residual factor for all reflections	0.1352
Residual factor for significantly intense reflections	0.1218
Weighted residual factors for significantly intense reflections	0.3268
Weighted residual factors for all reflections included in the refinement	0.3455
Goodness-of-fit parameter for all reflections included in the refinement	1.553
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6889 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517951.cif
130960	2015-02-04	cif/ Updating files of 1517951 Original log message: Adding full bibliography for 1517951.cif.	1517951.cif
125060	2014-10-08	cif/ Adding structures of 1517951 via cif-deposit CGI script.	1517951.cif