Crystallography Open Database

Information card for entry 7119102

7119101 << 7119102 >> 7119103

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Coordinates	7119102.cif
External links	PubChem

Structure parameters

Common name	monomer of PIM-C1
Formula	C47 H82 O5 Si4
Calculated formula	C47 H82 O5 Si4
SMILES	c12cc(c(c3COCc4c5C(c13)(CC(c5cc(c4O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C)C)CC2(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
Title of publication	The enhancement of chain rigidity and gas transport performance of polymers of intrinsic microporosity via intramolecular locking of the spiro-carbon
Authors of publication	Jian Zhang; Hong Kang; Jacob Martin; Shouhai Zhang; Sylvie Thomas; Tim C. Merkel; Jianyong Jin
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6553
a	11.8267 ± 0.0006 Å
b	13.4665 ± 0.0007 Å
c	18.3608 ± 0.0009 Å
α	106.876 ± 0.003°
β	92.299 ± 0.003°
γ	109.501 ± 0.003°
Cell volume	2607.2 ± 0.2 Å³
Cell temperature	372 ± 2 K
Ambient diffraction temperature	372 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0795
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119102.cif
184192	2016-07-04	cif/ Adding structures of 7119102 via cif-deposit CGI script.	7119102.cif