Crystallography Open Database

Information card for entry 4327284

Preview

Coordinates	4327284.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	holph18
Formula	C35 H51 Fe N2
Calculated formula	C35 H51 Fe N2
SMILES	[Fe]12([N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[C](#[C]2CC)CC
Title of publication	Binding Affinity of Alkynes and Alkenes to Low-Coordinate Iron
Authors of publication	Ying Yu; Jeremy M. Smith; Christine J. Flaschenriem; Patrick L. Holland
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Pages of publication	5742 - 5751
a	17.12 ± 0.002 Å
b	17.11 ± 0.002 Å
c	23.544 ± 0.003 Å
α	90°
β	103.72 ± 0.002°
γ	90°
Cell volume	6699.8 ± 1.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.077
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1343
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
179375 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/72.	4327284.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327284.cif
61000	2012-06-20	cif/ Adding structures of 4327284 via cif-deposit CGI script.	4327284.cif