Crystallography Open Database

Information card for entry 7241001

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Structure parameters

Formula	C50 H28 F8 I4 N2 O2
Calculated formula	C50 H28 F8 I4 N2 O2
Title of publication	Locked guest PAHs by soft–cavity–type host assembled via halogen bond to form luminescent cocrystals
Authors of publication	Wu, Wen Xin; Wang, Hui; Jin, Wei Jun
Journal of publication	CrystEngComm
Year of publication	2020
a	14.147 ± 0.0005 Å
b	16.6061 ± 0.0004 Å
c	18.9558 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4453.2 ± 0.2 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.0358
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7241001.cif
254824	2020-08-05	cif/ Adding structures of 7240997, 7240998, 7240999, 7241000, 7241001, 7241002 via cif-deposit CGI script.	7241001.cif