Crystallography Open Database

Information card for entry 4350685

Preview

Coordinates	4350685.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	holmb04
Chemical name	4
Formula	C51 H37 B Br2 Co N6 O
Calculated formula	C51 H37 B Br2 Co N6 O
SMILES	[Co]123([Br]c4c(O1)c(Br)ccc4)[n]1n([BH](n4[n]2c(cc4c2ccccc2)c2ccccc2)n2[n]3c(cc2c2ccccc2)c2ccccc2)c(cc1c1ccccc1)c1ccccc1
Title of publication	Structural and spectroscopic characterization of iron(II), cobalt(II), and nickel(II) ortho-dihalophenolate complexes: insights into metal-halogen secondary bonding.
Authors of publication	Machonkin, Timothy E.; Boshart, Monica D.; Schofield, Jeremy A.; Rodriguez, Meghan M.; Grubel, Katarzyna; Rokhsana, Dalia; Brennessel, William W.; Holland, Patrick L.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	18
Pages of publication	9837 - 9848
a	10.2332 ± 0.0011 Å
b	30.514 ± 0.003 Å
c	13.6761 ± 0.0015 Å
α	90°
β	91.362 ± 0.002°
γ	90°
Cell volume	4269.2 ± 0.8 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1189
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
239985 (current)	2019-11-25	cif/ Adding structures of 4350682, 4350683, 4350684, 4350685, 4350686, 4350687 via cif-deposit CGI script.	4350685.cif