Crystallography Open Database

Information card for entry 1564703

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Coordinates	1564703.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	InOC-5
Formula	C56 H88 Cl6 F4 In12 N8 O26
Calculated formula	C56 H88 Cl6 F4 In12 N8 O26
SMILES	c1(ccc(cc1)F)[O]1[In]2345O[In]6789[O](c%10ccc(cc%10)F)[In]%10%11%12([O]%13CC[NH]%14CC[O]2[In]2%15%16%13%14[O]%13%10CC[NH]%16CC[O]2[In]2%10%14([O]3%15[In]3%15%13([O]2c2ccc(cc2)F)O[In]2%13%16%17[O](c%18ccc(cc%18)F)[In]%18%19([O]%20CC[NH]%21CC[O]3[In]3%22%20%21([O]7%18CC[NH]%22CC[O]%113)[O]9%12%15)([O]3CC[NH]7CC[O]9%13[In]%11%1237([O]6CC[NH]%12CC[O]%11[In]319([O]1CC[NH]6CC[O]4%14[In]4716([O]2CC[NH]7CC[O]%104)[O]5%173)Cl)[O]8%16%19)Cl)Cl)Cl.[Cl-].[Cl-]
Title of publication	Molecular Bixbyite-Like In12-Oxo Clusters with Tunable Functionalization Sites for Lithography Patterning Applications
Authors of publication	Yi, Xiaofeng; Wang, Di; Li, Fan; Zhang, Jian; Zhang, Lei
Journal of publication	Chemical Science
Year of publication	2021
a	15.9744 ± 0.0002 Å
b	15.9744 ± 0.0002 Å
c	19.4804 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4971.04 ± 0.16 Å³
Cell temperature	100.03 ± 0.19 K
Ambient diffraction temperature	100.03 ± 0.19 K
Number of distinct elements	7
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.028
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269243 (current)	2021-09-23	cif/ Adding structures of 1564702, 1564703, 1564704, 1564705, 1564706 via cif-deposit CGI script.	1564703.cif