Crystallography Open Database

Information card for entry 1545551

Preview

Coordinates	1545551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C101 H105 N8 O2 S U2
Calculated formula	C101 H105 N8 O2 S U2
SMILES	[U]1234(S[U]567(Oc8c(cc(cc8C(C)(C)C)C(C)(C)C)C(C)(C)C)[N]8c9c%10cc%11c([N]4=Cc4n3c(C(c3n2c(C=[N]1c1c2cc%12c([N]7=Cc7n6c(C(c6n5c(C=8)cc6)(CC)CC)cc7)cccc%12cc2ccc1)cc3)(CC)CC)cc4)cccc%11cc%10ccc9)Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.c1(ccccc1)C
Title of publication	Multi-electron reduction of sulfur and carbon disulfide using binuclear uranium(iii) borohydride complexes
Authors of publication	Arnold, Polly L.; Stevens, Charlotte J.; Bell, Nicola L.; Lord, Rianne M.; Goldberg, Jonathan M.; Nichol, Gary S.; Love, Jason B.
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	5
Pages of publication	3609
a	15.9605 ± 0.0003 Å
b	16.6905 ± 0.0003 Å
c	18.0699 ± 0.0004 Å
α	67.132 ± 0.002°
β	86.551 ± 0.002°
γ	82.45 ± 0.002°
Cell volume	4396.61 ± 0.16 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.1407
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196334 (current)	2017-05-06	cif/ Updating files of 1545549, 1545550, 1545551, 1545552, 1545553 Original log message: Adding full bibliography for 1545549--1545553.cif.	1545551.cif
194176	2017-03-11	cif/ Adding structures of 1545549, 1545550, 1545551, 1545552, 1545553 via cif-deposit CGI script.	1545551.cif