Crystallography Open Database

Information card for entry 2107483

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Structure parameters

Formula	C46.111 H40.444 F12 N8 O1.333 P2 Ru
Calculated formula	C46.1111 H40.4444 F12 N8 O1.33333 P2 Ru
SMILES	[Ru]123([n]4c(C)ccc5c4c4[n]1c(ccc4cc5)C)([n]1c(C)ccc4c1c1[n]2c(ccc1cc4)C)[n]1cccc2c1c1[n]3cccc1c1nccnc21.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C.O=C(C)C
Title of publication	An exceptional 5:4 enantiomeric structure
Authors of publication	Wachter, Erin; Glazer, Edith C.; Parkin, Sean; Brock, Carolyn Pratt
Journal of publication	Acta Crystallographica Section B
Year of publication	2016
Journal volume	72
Journal issue	2
Pages of publication	223 - 231
a	18.3127 ± 0.0003 Å
b	21.3286 ± 0.0004 Å
c	29.264 ± 0.0006 Å
α	81.874 ± 0.001°
β	89.211 ± 0.001°
γ	69.108 ± 0.001°
Cell volume	10563.1 ± 0.3 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1476
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181885 (current)	2016-04-06	hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/74.	2107483.cif 2107483.hkl
180692	2016-04-02	cif/ hkl/ Adding structures of 2107483 via cif-deposit CGI script.	2107483.cif 2107483.hkl