Crystallography Open Database

Information card for entry 7027644

Preview

Coordinates	7027644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Cl Fe N5
Calculated formula	C16 H14 Cl Fe N5
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CNc1nc(c2c(n1)[nH]cn2)Cl)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Synthesis, structure and redox properties of ferrocenylmethylnucleobases
Authors of publication	Houlton, Andrew; Isaac, Christian J.; Gibson, Ashleigh E.; Horrocks, Benjamin R.; Clegg, William; Elsegood, Mark R. J.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	18
Pages of publication	3229
a	7.912 ± 0.003 Å
b	9.803 ± 0.003 Å
c	38.335 ± 0.014 Å
α	90°
β	92.622 ± 0.008°
γ	90°
Cell volume	2970.2 ± 1.8 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1502
Residual factor for significantly intense reflections	0.0769
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1806
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
179982 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/76.	7027644.cif
95590	2014-01-28	cif/ Adding structures of 7027642, 7027643, 7027644, 7027645, 7027646, 7027647, 7027648 via cif-deposit CGI script.	7027644.cif