Crystallography Open Database

Information card for entry 4037602

Preview

Coordinates	4037602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H22 Br2 Fe2 N2
Calculated formula	C34 H22 Br2 Fe2 N2
SMILES	Brc1c(c(C#C[c]23[cH]4[Fe]56789%102([cH]([cH]45)[cH]36)[cH]2[cH]%10[cH]8[cH]9[cH]72)cnc1)c1c(cncc1Br)C#C[c]12[cH]3[Fe]4567891([cH]2[cH]6[cH]34)[cH]1[cH]5[cH]9[cH]7[cH]81
Title of publication	Synthesis, resolution, and absolute configuration of chiral 4,4'-bipyridines.
Authors of publication	Mamane, Victor; Aubert, Emmanuel; Peluso, Paola; Cossu, Sergio
Journal of publication	The Journal of organic chemistry
Year of publication	2012
Journal volume	77
Journal issue	6
Pages of publication	2579 - 2583
a	11.8083 ± 0.0002 Å
b	11.954 ± 0.0002 Å
c	19.8145 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2796.94 ± 0.08 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
243441 (current)	2019-11-26	cif/ Adding structures of 4037602 via cif-deposit CGI script.	4037602.cif