Crystallography Open Database

Information card for entry 1556264

Preview

Coordinates	1556264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H52 B2 O6
Calculated formula	C34 H52 B2 O6
SMILES	O1C(C)(C(OB1c1ccc(OCCCCCCCCCCOc2ccc(cc2)B2OC(C)(C(O2)(C)C)C)cc1)(C)C)C
Title of publication	High molecular weight mechanochromic spiropyran main chain copolymers via reproducible microwave-assisted Suzuki polycondensation
Authors of publication	Metzler, Lukas; Reichenbach, Thomas; Brügner, Oliver; Komber, Hartmut; Lombeck, Florian; Müllers, Stefan; Hanselmann, Ralf; Hillebrecht, Harald; Walter, Michael; Sommer, Michael
Journal of publication	Polymer Chemistry
Year of publication	2015
Journal volume	6
Journal issue	19
Pages of publication	3694
a	9.7994 ± 0.0003 Å
b	12.6632 ± 0.0003 Å
c	14.5262 ± 0.0004 Å
α	96.185 ± 0.001°
β	99.296 ± 0.002°
γ	109.868 ± 0.001°
Cell volume	1647.14 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0541
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
243783 (current)	2019-11-27	cif/ Adding structures of 1556264 via cif-deposit CGI script.	1556264.cif