Crystallography Open Database

Information card for entry 2238954

Preview

Coordinates	2238954.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-[(Ferrocen-1-yl)(hydroxy)methyl]prop-2-enenitrile
Formula	C14 H13 Fe N O
Calculated formula	C14 H13 Fe N O
Title of publication	2-[(Ferrocen-1-yl)(hydroxy)methyl]prop-2-enenitrile
Authors of publication	Selvanayagam, S.; Ravikumar, K.; Kathiravan, S.; Raghunathan, R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	m669
a	7.4317 ± 0.0015 Å
b	8.0137 ± 0.0016 Å
c	10.083 ± 0.002 Å
α	92.09 ± 0.03°
β	93.81 ± 0.03°
γ	101.09 ± 0.03°
Cell volume	587.2 ± 0.2 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238954.cif
92415	2014-01-12	cif/ Adding structures of 2238954 via cif-deposit CGI script.	2238954.cif