Crystallography Open Database

Information card for entry 1504438

Preview

Structure parameters

Formula	C34.5 H22 Br2 O2
Calculated formula	C34.5 H22 Br2 O2
SMILES	Brc1cc2c(cc1)c1ccc(Br)cc1C12c2c(Oc3cc(Oc4ccccc4)ccc13)cccc2.Cc1ccccc1
Title of publication	“One-Pot” Synthesis of a Thermally Stable Blue Emitter: Poly[spiro(fluorene-9,9′-(2′-phenoxy-xanthene)]
Authors of publication	McFarlane, Shaune L.; Coumont, Leah S.; Piercey, Davin G.; McDonald, Robert; Veinot, Jonathan G. C.
Journal of publication	Macromolecules
Year of publication	2008
Journal volume	41
Journal issue	21
Pages of publication	7780
a	9.024 ± 0.0006 Å
b	10.6443 ± 0.0007 Å
c	15.295 ± 0.001 Å
α	109.647 ± 0.0008°
β	94.2604 ± 0.0009°
γ	93.674 ± 0.0009°
Cell volume	1373.58 ± 0.16 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0417
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504438.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504438.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504438.cif
42051	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504438 via cif-deposit CGI script.	1504438.cif