Crystallography Open Database

Information card for entry 4308953

Preview

Coordinates	4308953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H58 Br2 F6 N10 Na O18 P Re2
Calculated formula	C66 H58 Br2 F6 N10 Na O18 P Re2
SMILES	[Re]12([n]3c(C[N]2(Cc2[n]1c1c(cc2)cccc1)C[C@H]1O[C@@H](N2C(=O)NC(=O)C(=C2)C)C[C@@H]1O)ccc1c3cccc1)(C#[O])(C#[O])C#[O].[Br-].[Re]12([n]3c(C[N]2(Cc2[n]1c1c(cc2)cccc1)C[C@H]1O[C@@H](N2C(=O)NC(=O)C(=C2)C)C[C@@H]1O)ccc1c3cccc1)(C#[O])(C#[O])C#[O].[Br-].[Na+].[P](F)(F)(F)(F)(F)[F-].O.O.O.O
Title of publication	Rhenium Tricarbonyl Core Complexes of Thymidine and Uridine Derivatives
Authors of publication	Lihui Wei; John Babich; William C. Eckelman; Jon Zubieta
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	2198 - 2209
a	24.618 ± 0.003 Å
b	11.4787 ± 0.0011 Å
c	15.5902 ± 0.0015 Å
α	90°
β	112.422 ± 0.004°
γ	90°
Cell volume	4072.5 ± 0.8 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	9
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0641
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1369
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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