Crystallography Open Database

Information card for entry 1519307

1519306 << 1519307 >> 1519308

Preview

Coordinates	1519307.cif
External links	PubChem

Structure parameters

Formula	C9.5 H9 B Fe O4
Calculated formula	C9.5 H9 B Fe O4
Title of publication	C9.5H9BFeO4
Authors of publication	Hursthouse, Michael B.; Light, Mark E.; Coles, Simon J.; Steed, J. W.; Evans, D. J.; Jones, C.; Willock, D. J.; Dickinson, A. A.; Rossin, A.; Calder, R. J.; Aldridge, Simon
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	64
a	26.798 ± 0.002 Å
b	6.0907 ± 0.0006 Å
c	12.6373 ± 0.0015 Å
α	90°
β	108.968 ± 0.003°
γ	90°
Cell volume	1950.6 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519307.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1519307.cif
135657	2015-05-06	cif/ Adding structures of 1519307 via cif-deposit CGI script.	1519307.cif