Crystallography Open Database

Information card for entry 7239777

Preview

Coordinates	7239777.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cocrystal 4
Formula	C60 H46 Fe2
Calculated formula	C60 H46 Fe2
Title of publication	The borderline: exploring the structural landscape of triptycene in cocrystallization with ferrocene
Authors of publication	Singh, Ajeet; Torubaev, Yury; Ansari, Shagufi N.; Singh, Sandip K.; Mobin, Shaikh M.; Mathur, Pradeep
Journal of publication	CrystEngComm
Year of publication	2020
Journal volume	22
Journal issue	8
Pages of publication	1314 - 1320
a	8.9336 ± 0.0001 Å
b	8.4105 ± 0.0001 Å
c	28.5683 ± 0.0004 Å
α	90°
β	93.582 ± 0.001°
γ	90°
Cell volume	2142.32 ± 0.05 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1287
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257444 (current)	2020-10-06	cif/ Updating files of 7239775, 7239776, 7239777, 7239778, 7239779 Original log message: Adding full bibliography for 7239775--7239779.cif.	7239777.cif
248900	2020-03-05	cif/ Updating files of 7239775, 7239776, 7239777, 7239778, 7239779 Original log message: Adding full bibliography for 7239775--7239779.cif.	7239777.cif
247042	2020-01-21	cif/ Adding structures of 7239775, 7239776, 7239777, 7239778, 7239779 via cif-deposit CGI script.	7239777.cif