Crystallography Open Database

Information card for entry 7719315

7719314 << 7719315 >> 7719316

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Coordinates	7719315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69.75 H64.2 Fe O2
Calculated formula	C68 H60 Fe O2
Title of publication	<i>Ansa</i>-effects in alkaline earth metal octaphenylmetallocenophanes and a derived <i>ansa</i>-ferrocene.
Authors of publication	Shephard, Angus C. G.; Bouammali, Amal; Delon, Aymeric; Guo, Zhifang; Chevreux, Sylviane; Niebel, Claude; Dautel, Olivier; Simler, Thomas; Deacon, Glen B.; Junk, Peter C.; Jaroschik, Florian
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	37
Pages of publication	13918 - 13928
a	44.8795 ± 0.0007 Å
b	44.8795 ± 0.0007 Å
c	10.3923 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	20931.9 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0719
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation probe	x-ray
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
302597 (current)	2025-10-06	cif/ Updating files of 7719312, 7719313, 7719314, 7719315 Original log message: Adding full bibliography for 7719312--7719315.cif.	7719315.cif
301917	2025-08-28	cif/ Adding structures of 7719312, 7719313, 7719314, 7719315 via cif-deposit CGI script.	7719315.cif